4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile

C24H25F2NO — CID 70177123

IUPAC4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
SMILESCC=CCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C24H25F2NO/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(25,26)28-23-15-7-19(17-27)8-16-23/h2-3,7-8,11-16,18,20H,4-6,9-10H2,1H3
InChIKeyNZMGVYVQCLIRHH-UHFFFAOYSA-N
MW381.47 g/mol
LogP6.93
Rot. Bonds6

About 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile

4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile (PubChem CID 70177123) has the molecular formula C24H25F2NO and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
PubChem CID70177123
Molecular FormulaC24H25F2NO
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
SMILESCC=CCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C24H25F2NO/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(25,26)28-23-15-7-19(17-27)8-16-23/h2-3,7-8,11-16,18,20H,4-6,9-10H2,1H3
InChIKeyNZMGVYVQCLIRHH-UHFFFAOYSA-N
XLogP6.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
3-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]cyclohexyl]propanal
CID 162547849
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
CID 19695304

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The IUPAC name of 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile (CID 70177123) is 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile.
What is the SMILES notation for 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The canonical SMILES for 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile is CC=CCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The InChIKey is NZMGVYVQCLIRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(25,26)28-23-15-7-19(17-27)8-16-23/h2-3,7-8,11-16,18,20H,4-6,9-10H2,1H3.
What are the key properties of 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile has a molecular weight of 381.47 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile is sourced from PubChem (CID 70177123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).