1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene

C226H262F8N6O9S2 — CID 159584034

IUPAC1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
SMILESC=Cc1ccc(C)cc1.CCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(C(=O)N2CCOCC2)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CO)cc1.Cc1ccc(F)c(-c2ccccc2)c1.Cc1ccc(F)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1cccc(C)c1.Cc1cccc(CO)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1
InChIInChI=1S/C14H11NS.C13H11F.C13H12.C12H11N.C11H16N2.C11H15NO.C11H16.C10H13NO2S.2C10H14.C9H12O.C9H12.C9H10.C8H7F3O.4C8H10O.2C8H10.C7H6F2.2C7H7F.C7H8/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-5-7-10(8-6-9)11(2,3)4;1-8-2-3-9(14-8)10(12)11-4-6-13-7-5-11;2*1-8(2)10-6-4-9(3)5-7-10;1-3-10-9-6-4-5-8(2)7-9;2*1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7/h2-9H,1H3;2-9H,1H3;2-10H,1H3;2-9H,1H3;2-5,12H,6-9H2,1H3;2-5H,6-9H2,1H3;5-8H,1-4H3;2-3H,4-7H2,1H3;2*4-8H,1-3H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;3-7H,1H2,2H3;2-5H,1H3;2*3-6H,1-2H3;2*2-5,9H,6H2,1H3;2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3
InChIKeyMJJOVUCDRPITMD-UHFFFAOYSA-N
MW3422.73 g/mol
LogP59.69
Rot. Bonds18

About 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene

1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene (PubChem CID 159584034) has the molecular formula C226H262F8N6O9S2 and a molecular weight of 3422.73 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
PubChem CID159584034
Molecular FormulaC226H262F8N6O9S2
Molecular Weight3422.73 g/mol
Exact Mass3419.95
IUPAC Name1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
SMILESC=Cc1ccc(C)cc1.CCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(C(=O)N2CCOCC2)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CO)cc1.Cc1ccc(F)c(-c2ccccc2)c1.Cc1ccc(F)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1cccc(C)c1.Cc1cccc(CO)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1
InChIInChI=1S/C14H11NS.C13H11F.C13H12.C12H11N.C11H16N2.C11H15NO.C11H16.C10H13NO2S.2C10H14.C9H12O.C9H12.C9H10.C8H7F3O.4C8H10O.2C8H10.C7H6F2.2C7H7F.C7H8/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-5-7-10(8-6-9)11(2,3)4;1-8-2-3-9(14-8)10(12)11-4-6-13-7-5-11;2*1-8(2)10-6-4-9(3)5-7-10;1-3-10-9-6-4-5-8(2)7-9;2*1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7/h2-9H,1H3;2-9H,1H3;2-10H,1H3;2-9H,1H3;2-5,12H,6-9H2,1H3;2-5H,6-9H2,1H3;5-8H,1-4H3;2-3H,4-7H2,1H3;2*4-8H,1-3H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;3-7H,1H2,2H3;2-5H,1H3;2*3-6H,1-2H3;2*2-5,9H,6H2,1H3;2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3
InChIKeyMJJOVUCDRPITMD-UHFFFAOYSA-N
XLogP59.69
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003422.73
LogP ≤ 559.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

1,3-Difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;1-methyl-4-phenylbenzene;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;4-(4-methylphenyl)pyridine;bis(5-methyl-2-phenylpyridine);2-(4-methylphenyl)thieno[3,2-c]pyridine;(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
CID 157105955
1,3-Difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;1-methyl-4-phenylbenzene;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;4-(4-methylphenyl)pyridine;bis(5-methyl-2-phenylpyridine);2-(4-methylphenyl)thieno[3,2-c]pyridine;(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene
CID 158561358
methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid
CID 158765163
3-[3-(1,1-difluoroethoxy)phenyl]-2-propan-2-ylpyridine;3-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;3-fluoro-N-methyl-5-(2-propan-2-yl-3-pyridinyl)benzamide;2-methoxy-5-(2-propan-2-yl-3-pyridinyl)pyridine;3-(4-methylphenyl)-2-propan-2-ylpyridine;1-methyl-6-(2-propan-2-yl-3-pyridinyl)indole;methyl N-[4-(2-propan-2-yl-3-pyridinyl)phenyl]carbamate;3-[4-(2-methylpropylsulfonyl)phenyl]-2-propan-2-ylpyridine;3-(4-piperidin-1-ylsulfonylphenyl)-2-propan-2-ylpyridine;2-propan-2-yl-3-thiophen-3-ylpyridine
CID 162167646
1-Fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;4-(4-methylphenyl)morpholine;4-(4-methylphenyl)pyridine;5-methyl-2-phenylpyridine;(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;toluene
CID 158794103
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane
CID 160610533

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene (CID 159584034) is 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene is C=Cc1ccc(C)cc1.CCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(C(=O)N2CCOCC2)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CO)cc1.Cc1ccc(F)c(-c2ccccc2)c1.Cc1ccc(F)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1cccc(C)c1.Cc1cccc(CO)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene?
The InChIKey is MJJOVUCDRPITMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS.C13H11F.C13H12.C12H11N.C11H16N2.C11H15NO.C11H16.C10H13NO2S.2C10H14.C9H12O.C9H12.C9H10.C8H7F3O.4C8H10O.2C8H10.C7H6F2.2C7H7F.C7H8/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-5-7-10(8-6-9)11(2,3)4;1-8-2-3-9(14-8)10(12)11-4-6-13-7-5-11;2*1-8(2)10-6-4-9(3)5-7-10;1-3-10-9-6-4-5-8(2)7-9;2*1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7/h2-9H,1H3;2-9H,1H3;2-10H,1H3;2-9H,1H3;2-5,12H,6-9H2,1H3;2-5H,6-9H2,1H3;5-8H,1-4H3;2-3H,4-7H2,1H3;2*4-8H,1-3H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;3-7H,1H2,2H3;2-5H,1H3;2*3-6H,1-2H3;2*2-5,9H,6H2,1H3;2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene?
1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene has a molecular weight of 3422.73 g/mol, XLogP of 59.69, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159584034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).