1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C28H32F3N — CID 139849548

IUPAC1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCC1CCC(c2ccc(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C28H32F3N/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-23(26(29)15-20)21-11-13-24-22(14-21)16-27(30)25(17-32)28(24)31/h10,12,15-16,18-19,21H,2-9,11,13-14H2,1H3
InChIKeyCECDVIBLNBUGPV-UHFFFAOYSA-N
MW439.57 g/mol
LogP8.10
Rot. Bonds6

About 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849548) has the molecular formula C28H32F3N and a molecular weight of 439.57 g/mol. Its IUPAC name is 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849548
Molecular FormulaC28H32F3N
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCC1CCC(c2ccc(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C28H32F3N/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-23(26(29)15-20)21-11-13-24-22(14-21)16-27(30)25(17-32)28(24)31/h10,12,15-16,18-19,21H,2-9,11,13-14H2,1H3
InChIKeyCECDVIBLNBUGPV-UHFFFAOYSA-N
XLogP8.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849831
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848490
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
7-fluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848525
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
6-(4-ethylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848534
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849548) is 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCC1CCC(c2ccc(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is CECDVIBLNBUGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-23(26(29)15-20)21-11-13-24-22(14-21)16-27(30)25(17-32)28(24)31/h10,12,15-16,18-19,21H,2-9,11,13-14H2,1H3.
What are the key properties of 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 439.57 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).