6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C25H26F3N — CID 139848700

IUPAC6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C25H26F3N/c1-2-15-3-5-16(6-4-15)20-12-23(27)25(24(28)13-20)18-8-7-17-9-21(14-29)22(26)11-19(17)10-18/h9,11-13,15-16,18H,2-8,10H2,1H3
InChIKeyGAZOEJFUOSYCQG-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.93
Rot. Bonds3

About 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848700) has the molecular formula C25H26F3N and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848700
Molecular FormulaC25H26F3N
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C25H26F3N/c1-2-15-3-5-16(6-4-15)20-12-23(27)25(24(28)13-20)18-8-7-17-9-21(14-29)22(26)11-19(17)10-18/h9,11-13,15-16,18H,2-8,10H2,1H3
InChIKeyGAZOEJFUOSYCQG-UHFFFAOYSA-N
XLogP6.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile with MolForge

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Related Compounds

6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849828
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848490
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
6-(4-ethyl-2-fluorophenyl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849176
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
6-(6-ethylnaphthalen-2-yl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849814
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 139847867
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848448
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848700) is 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCC1CCC(c2cc(F)c(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is GAZOEJFUOSYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N/c1-2-15-3-5-16(6-4-15)20-12-23(27)25(24(28)13-20)18-8-7-17-9-21(14-29)22(26)11-19(17)10-18/h9,11-13,15-16,18H,2-8,10H2,1H3.
What are the key properties of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).