1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone

C188H162F8N20O5S4 — CID 158821818

IUPAC1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)cc1.Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1.Cc1cc2ccc3cccnc3c2nc1C.Cc1ccc(C#N)c(C#N)c1.Cc1ccc2nc(-c3ccccc3)oc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)cc2c1.Cc1cccc(C(=O)C(F)(F)F)c1.Cc1cccc2c1sc1ccccc12.Cc1ccnc2sc3ccccc3c12.Cc1cnc2ccccc2c1.Cn1c2ccccc2c(=O)c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccncc2c2cnccc21.Cn1cnc2cc3c(cc21)ncn3C
InChIInChI=1S/C14H12N2.2C14H11NO.C13H11N.C13H10S.C12H10N2.C12H9NS.C11H9N3.C10H9F5.C10H10N4.C10H9N.C10H10S.C9H7F3O.C9H6N2.C9H9NO.C9H9NS.C9H10O/c1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-8-6-7-13-12-11(8)9-4-2-3-5-10(9)14-12;1-14-10-2-4-12-6-8(10)9-7-13-5-3-11(9)14;1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15;1-13-5-11-7-4-10-8(3-9(7)13)12-6-14(10)2;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-2-4-7(5-6)8(13)9(10,11)12;1-7-2-3-8(5-10)9(4-7)6-11;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-9(6-4-7)8(2)10/h3-8H,1-2H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2*2-7H,1H3;3-5H,1-2H3;3-6H,1-2H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*3-5H,1-2H3;3-6H,1-2H3
InChIKeyIVYSEGDYOLNVEE-UHFFFAOYSA-N
MW3061.75 g/mol
LogP49.88
Rot. Bonds4

About 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone

1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone (PubChem CID 158821818) has the molecular formula C188H162F8N20O5S4 and a molecular weight of 3061.75 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
PubChem CID158821818
Molecular FormulaC188H162F8N20O5S4
Molecular Weight3061.75 g/mol
Exact Mass3059.18
IUPAC Name1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)cc1.Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1.Cc1cc2ccc3cccnc3c2nc1C.Cc1ccc(C#N)c(C#N)c1.Cc1ccc2nc(-c3ccccc3)oc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)cc2c1.Cc1cccc(C(=O)C(F)(F)F)c1.Cc1cccc2c1sc1ccccc12.Cc1ccnc2sc3ccccc3c12.Cc1cnc2ccccc2c1.Cn1c2ccccc2c(=O)c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccncc2c2cnccc21.Cn1cnc2cc3c(cc21)ncn3C
InChIInChI=1S/C14H12N2.2C14H11NO.C13H11N.C13H10S.C12H10N2.C12H9NS.C11H9N3.C10H9F5.C10H10N4.C10H9N.C10H10S.C9H7F3O.C9H6N2.C9H9NO.C9H9NS.C9H10O/c1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-8-6-7-13-12-11(8)9-4-2-3-5-10(9)14-12;1-14-10-2-4-12-6-8(10)9-7-13-5-3-11(9)14;1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15;1-13-5-11-7-4-10-8(3-9(7)13)12-6-14(10)2;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-2-4-7(5-6)8(13)9(10,11)12;1-7-2-3-8(5-10)9(4-7)6-11;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-9(6-4-7)8(2)10/h3-8H,1-2H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2*2-7H,1H3;3-5H,1-2H3;3-6H,1-2H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*3-5H,1-2H3;3-6H,1-2H3
InChIKeyIVYSEGDYOLNVEE-UHFFFAOYSA-N
XLogP49.88
TPSA309.33 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds4
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003061.75
LogP ≤ 549.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Cyclohexyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;9-phenyl-4-propan-2-ylcarbazole;1-phenyl-2-(4-propan-2-ylphenyl)benzimidazole;4-propan-2-ylbenzonitrile;5-propan-2-yl-1,2-dihydroacenaphthylene;1-propan-2-ylisoquinoline;2-(4-propan-2-ylphenyl)-1,3-benzothiazole;2-(4-propan-2-ylphenyl)-1,3-benzoxazole;9-(4-propan-2-ylphenyl)carbazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-4-(trifluoromethyl)benzene;trimethyl-(4-propan-2-ylphenyl)silane;triphenyl-(4-propan-2-ylphenyl)silane
CID 157063515
3-(1,1-Difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]quinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide
CID 157102520
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157432745
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
dialuminum;diberyllium;tetragallium;[2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide;bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);[2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide;2-(1-methylpyrrol-2-yl)phenolate;bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide);2-pyridin-2-ylnaphthalen-1-olate
CID 157512452
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;6-fluoro-N-[2-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine;1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole;N-[2-(4-naphthalen-2-ylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 157832980
2,5-Dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 158298930
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
CID 158633368
CID 158633368
6-[2-(Benzimidazol-1-yl)ethyl]-5-phenylindolo[2,3-b]indole;9-[8-(2-dibenzofuran-2-ylethyl)dibenzofuran-4-yl]carbazole-3-carbonitrile;9,9-dimethyl-10-[2-[3-(2,2,3,3-tetrafluoropropyl)carbazol-9-yl]ethyl]acridine;3-[5-[2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)ethyl]-3-pyridinyl]benzonitrile;2-[2-(5-phenylindolo[2,3-b]carbazol-7-yl)ethyl]-1,3-benzothiazole;9-phenyl-14-[2-(1-phenylbenzimidazol-2-yl)ethyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-phenyl-6-(2-pyrimidin-5-ylethyl)indolo[2,3-b]indole;12-phenyl-5-(pyrimidin-5-yloxymethyl)indolo[3,2-c]carbazole
CID 159195948

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone?
The IUPAC name of 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone (CID 158821818) is 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone is CC(=O)c1ccc(C)cc1.Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1.Cc1cc2ccc3cccnc3c2nc1C.Cc1ccc(C#N)c(C#N)c1.Cc1ccc2nc(-c3ccccc3)oc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)cc2c1.Cc1cccc(C(=O)C(F)(F)F)c1.Cc1cccc2c1sc1ccccc12.Cc1ccnc2sc3ccccc3c12.Cc1cnc2ccccc2c1.Cn1c2ccccc2c(=O)c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccncc2c2cnccc21.Cn1cnc2cc3c(cc21)ncn3C.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone?
The InChIKey is IVYSEGDYOLNVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.2C14H11NO.C13H11N.C13H10S.C12H10N2.C12H9NS.C11H9N3.C10H9F5.C10H10N4.C10H9N.C10H10S.C9H7F3O.C9H6N2.C9H9NO.C9H9NS.C9H10O/c1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-8-6-7-13-12-11(8)9-4-2-3-5-10(9)14-12;1-14-10-2-4-12-6-8(10)9-7-13-5-3-11(9)14;1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15;1-13-5-11-7-4-10-8(3-9(7)13)12-6-14(10)2;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-2-4-7(5-6)8(13)9(10,11)12;1-7-2-3-8(5-10)9(4-7)6-11;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-9(6-4-7)8(2)10/h3-8H,1-2H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2*2-7H,1H3;3-5H,1-2H3;3-6H,1-2H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone?
1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone has a molecular weight of 3061.75 g/mol, XLogP of 49.88, 4 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 158821818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).