1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene

C78H77F2N5O — CID 162027088

IUPAC1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene
SMILESCC(F)(F)c1ccccc1.CCc1ccccc1.Cc1cccc2c1ccn2C.Cc1cccc2c1cnn2C.Cc1cccc2ccccc12.Cc1cccc2occc12.Cc1nccc2ccccc12.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C13H11N.C11H10.C10H11N.C10H9N.C9H10N2.C9H8O.C8H8F2.C8H10/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-4-3-5-10-9(8)6-7-11(10)2;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-4-3-5-9-8(7)6-10-11(9)2;1-7-3-2-4-9-8(7)5-6-10-9;1-8(9,10)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8/h2-9H,1H3;2-8H,1H3;3-7H,1-2H3;2-7H,1H3;3-6H,1-2H3;2*2-6H,1H3;3-7H,2H2,1H3
InChIKeyYVNIJBWPLWAQFD-UHFFFAOYSA-N
MW1138.50 g/mol
LogP21.18
Rot. Bonds2

About 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene

1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene (PubChem CID 162027088) has the molecular formula C78H77F2N5O and a molecular weight of 1138.50 g/mol. Its IUPAC name is 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene.

Molecular Properties

Compound Name1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene
PubChem CID162027088
Molecular FormulaC78H77F2N5O
Molecular Weight1138.50 g/mol
Exact Mass1137.61
IUPAC Name1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene
SMILESCC(F)(F)c1ccccc1.CCc1ccccc1.Cc1cccc2c1ccn2C.Cc1cccc2c1cnn2C.Cc1cccc2ccccc12.Cc1cccc2occc12.Cc1nccc2ccccc12.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C13H11N.C11H10.C10H11N.C10H9N.C9H10N2.C9H8O.C8H8F2.C8H10/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-4-3-5-10-9(8)6-7-11(10)2;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-4-3-5-9-8(7)6-10-11(9)2;1-7-3-2-4-9-8(7)5-6-10-9;1-8(9,10)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8/h2-9H,1H3;2-8H,1H3;3-7H,1-2H3;2-7H,1H3;3-6H,1-2H3;2*2-6H,1H3;3-7H,2H2,1H3
InChIKeyYVNIJBWPLWAQFD-UHFFFAOYSA-N
XLogP21.18
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.50
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indole
CID 10174669
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 10196150
N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-ethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
CID 23505906
N-[[7-(1-benzofuran-2-yl)-5-[(2,6-difluorophenyl)methyl]-3-phenylmethoxypyrazolo[4,3-c]quinolin-8-yl]methyl]-N-methyl-1-phenylmethanamine
CID 23505913
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indole
CID 69835241
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 91117973
5-(1-Benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340750
4-(1-Benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340757
14-[2,4-Diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123462791
14-[[9-Methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123762706
22'-Methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 123794045

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene?
The IUPAC name of 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene (CID 162027088) is 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene.
What is the SMILES notation for 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene?
The canonical SMILES for 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene is CC(F)(F)c1ccccc1.CCc1ccccc1.Cc1cccc2c1ccn2C.Cc1cccc2c1cnn2C.Cc1cccc2ccccc12.Cc1cccc2occc12.Cc1nccc2ccccc12.Cn1c2ccccc2c2ccccc21.
What is the InChIKey of 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene?
The InChIKey is YVNIJBWPLWAQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C11H10.C10H11N.C10H9N.C9H10N2.C9H8O.C8H8F2.C8H10/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-4-3-5-10-9(8)6-7-11(10)2;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-4-3-5-9-8(7)6-10-11(9)2;1-7-3-2-4-9-8(7)5-6-10-9;1-8(9,10)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8/h2-9H,1H3;2-8H,1H3;3-7H,1-2H3;2-7H,1H3;3-6H,1-2H3;2*2-6H,1H3;3-7H,2H2,1H3.
What are the key properties of 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene?
1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene has a molecular weight of 1138.50 g/mol, XLogP of 21.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene is sourced from PubChem (CID 162027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).