3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline

C131H148Cl3F14N11O6 — CID 164949652

IUPAC3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)c1c(Cl)cc(C#N)cc1Cl.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1ccc(C#N)cc1Cl.CC(C)c1ncc2ccccc2c1C(F)(F)F.CC(C)c1nn(C)c2ccccc12.CCc1nc(C(C)C)c(C(F)(F)F)c2ccccc12.COc1cc(C)n(C)c(=O)c1C(C)C.COc1cc(F)c(F)cc1C(C)C.COc1cc2ccccc2cc1C(C)C.Cc1cc(C(F)(F)F)c(C(C)C)c(=O)n1C.Cc1nc(C(C)C)c(C(F)(F)F)c2ccccc12
InChIInChI=1S/C15H16F3N.C14H14F3N.C14H16O.C13H12F3N.C12H14N2O.C11H14F3NO.C11H14N2.C11H17NO2.C10H9Cl2N.C10H10ClN.C10H12F2O/c1-4-12-10-7-5-6-8-11(10)13(15(16,17)18)14(19-12)9(2)3;1-8(2)13-12(14(15,16)17)11-7-5-4-6-10(11)9(3)18-13;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)15-3;1-8(2)12-11(13(14,15)16)10-6-4-3-5-9(10)7-17-12;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-6(2)9-8(11(12,13)14)5-7(3)15(4)10(9)16;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-9(14-5)6-8(3)12(4)11(10)13;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-7(2)9-4-3-8(6-12)5-10(9)11;1-6(2)7-4-8(11)9(12)5-10(7)13-3/h5-9H,4H2,1-3H3;4-8H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;5-6H,1-4H3;4-8H,1-3H3;6-7H,1-5H3;3-4,6H,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3
InChIKeyAITMAPWYRKUMOF-UHFFFAOYSA-N
MW2345.03 g/mol
LogP37.81
Rot. Bonds15

About 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline

3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline (PubChem CID 164949652) has the molecular formula C131H148Cl3F14N11O6 and a molecular weight of 2345.03 g/mol. Its IUPAC name is 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline
PubChem CID164949652
Molecular FormulaC131H148Cl3F14N11O6
Molecular Weight2345.03 g/mol
Exact Mass2342.05
IUPAC Name3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)c1c(Cl)cc(C#N)cc1Cl.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1ccc(C#N)cc1Cl.CC(C)c1ncc2ccccc2c1C(F)(F)F.CC(C)c1nn(C)c2ccccc12.CCc1nc(C(C)C)c(C(F)(F)F)c2ccccc12.COc1cc(C)n(C)c(=O)c1C(C)C.COc1cc(F)c(F)cc1C(C)C.COc1cc2ccccc2cc1C(C)C.Cc1cc(C(F)(F)F)c(C(C)C)c(=O)n1C.Cc1nc(C(C)C)c(C(F)(F)F)c2ccccc12
InChIInChI=1S/C15H16F3N.C14H14F3N.C14H16O.C13H12F3N.C12H14N2O.C11H14F3NO.C11H14N2.C11H17NO2.C10H9Cl2N.C10H10ClN.C10H12F2O/c1-4-12-10-7-5-6-8-11(10)13(15(16,17)18)14(19-12)9(2)3;1-8(2)13-12(14(15,16)17)11-7-5-4-6-10(11)9(3)18-13;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)15-3;1-8(2)12-11(13(14,15)16)10-6-4-3-5-9(10)7-17-12;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-6(2)9-8(11(12,13)14)5-7(3)15(4)10(9)16;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-9(14-5)6-8(3)12(4)11(10)13;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-7(2)9-4-3-8(6-12)5-10(9)11;1-6(2)7-4-8(11)9(12)5-10(7)13-3/h5-9H,4H2,1-3H3;4-8H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;5-6H,1-4H3;4-8H,1-3H3;6-7H,1-5H3;3-4,6H,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3
InChIKeyAITMAPWYRKUMOF-UHFFFAOYSA-N
XLogP37.81
TPSA210.65 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002345.03
LogP ≤ 537.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline (CID 164949652) is 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline is CC(C)c1c(Cl)cc(C#N)cc1Cl.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1ccc(C#N)cc1Cl.CC(C)c1ncc2ccccc2c1C(F)(F)F.CC(C)c1nn(C)c2ccccc12.CCc1nc(C(C)C)c(C(F)(F)F)c2ccccc12.COc1cc(C)n(C)c(=O)c1C(C)C.COc1cc(F)c(F)cc1C(C)C.COc1cc2ccccc2cc1C(C)C.Cc1cc(C(F)(F)F)c(C(C)C)c(=O)n1C.Cc1nc(C(C)C)c(C(F)(F)F)c2ccccc12.
What is the InChIKey of 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline?
The InChIKey is AITMAPWYRKUMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N.C14H14F3N.C14H16O.C13H12F3N.C12H14N2O.C11H14F3NO.C11H14N2.C11H17NO2.C10H9Cl2N.C10H10ClN.C10H12F2O/c1-4-12-10-7-5-6-8-11(10)13(15(16,17)18)14(19-12)9(2)3;1-8(2)13-12(14(15,16)17)11-7-5-4-6-10(11)9(3)18-13;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)15-3;1-8(2)12-11(13(14,15)16)10-6-4-3-5-9(10)7-17-12;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-6(2)9-8(11(12,13)14)5-7(3)15(4)10(9)16;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-9(14-5)6-8(3)12(4)11(10)13;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-7(2)9-4-3-8(6-12)5-10(9)11;1-6(2)7-4-8(11)9(12)5-10(7)13-3/h5-9H,4H2,1-3H3;4-8H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;5-6H,1-4H3;4-8H,1-3H3;6-7H,1-5H3;3-4,6H,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3.
What are the key properties of 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline?
3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline has a molecular weight of 2345.03 g/mol, XLogP of 37.81, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-ylbenzonitrile;3,5-dichloro-4-propan-2-ylbenzonitrile;1,2-difluoro-4-methoxy-5-propan-2-ylbenzene;1,6-dimethyl-3-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;1-ethyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;4-methoxy-1,6-dimethyl-3-propan-2-ylpyridin-2-one;2-methoxy-3-propan-2-ylnaphthalene;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-4-(trifluoromethyl)isoquinoline;3-propan-2-yl-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 164949652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).