2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile

C26H37F2N — CID 14548547

IUPAC2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24-17-16-23(18-29)25(27)26(24)28/h16-17,19-22H,2-15H2,1H3
InChIKeyPAFYFEXVDUPLBK-UHFFFAOYSA-N
MW401.59 g/mol
LogP8.28
Rot. Bonds8

About 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile

2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile (PubChem CID 14548547) has the molecular formula C26H37F2N and a molecular weight of 401.59 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
PubChem CID14548547
Molecular FormulaC26H37F2N
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24-17-16-23(18-29)25(27)26(24)28/h16-17,19-22H,2-15H2,1H3
InChIKeyPAFYFEXVDUPLBK-UHFFFAOYSA-N
XLogP8.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 58.28
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-heptylcyclohexyl)benzonitrile
CID 14548534
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-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
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
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
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
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile (CID 14548547) is 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile is CCCCCCCC1CCC(C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile?
The InChIKey is PAFYFEXVDUPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24-17-16-23(18-29)25(27)26(24)28/h16-17,19-22H,2-15H2,1H3.
What are the key properties of 2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile?
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile has a molecular weight of 401.59 g/mol, XLogP of 8.28, 8 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-(4-heptylcyclohexyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 14548547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).