2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile

C20H27F2N — CID 14548534

IUPAC2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
SMILESCCCCCCCC1CCC(c2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C20H27F2N/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)18-13-12-17(14-23)19(21)20(18)22/h12-13,15-16H,2-11H2,1H3
InChIKeyWAQSMFXATVOGLP-UHFFFAOYSA-N
MW319.44 g/mol
LogP6.47
Rot. Bonds7

About 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile

2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile (PubChem CID 14548534) has the molecular formula C20H27F2N and a molecular weight of 319.44 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
PubChem CID14548534
Molecular FormulaC20H27F2N
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
SMILESCCCCCCCC1CCC(c2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C20H27F2N/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)18-13-12-17(14-23)19(21)20(18)22/h12-13,15-16H,2-11H2,1H3
InChIKeyWAQSMFXATVOGLP-UHFFFAOYSA-N
XLogP6.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 56.47
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

2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19762045
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile (CID 14548534) is 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile is CCCCCCCC1CCC(c2ccc(C#N)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile?
The InChIKey is WAQSMFXATVOGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)18-13-12-17(14-23)19(21)20(18)22/h12-13,15-16H,2-11H2,1H3.
What are the key properties of 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile?
2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile has a molecular weight of 319.44 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile is sourced from PubChem (CID 14548534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).