4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile

C25H26F3NO — CID 67593665

IUPAC4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
SMILESCC/C=C\CC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F3NO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)25(27,28)30-23-15-12-21(17-29)24(26)16-23/h3-4,10-16,18-19H,2,5-9H2,1H3/b4-3-
InChIKeyFMJGKFRRSICFRQ-ARJAWSKDSA-N
MW413.48 g/mol
LogP7.46
Rot. Bonds7

About 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile

4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile (PubChem CID 67593665) has the molecular formula C25H26F3NO and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
PubChem CID67593665
Molecular FormulaC25H26F3NO
Molecular Weight413.48 g/mol
Exact Mass413.20
IUPAC Name4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
SMILESCC/C=C\CC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F3NO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)25(27,28)30-23-15-12-21(17-29)24(26)16-23/h3-4,10-16,18-19H,2,5-9H2,1H3/b4-3-
InChIKeyFMJGKFRRSICFRQ-ARJAWSKDSA-N
XLogP7.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene
CID 20576251
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile (CID 67593665) is 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile is CC/C=C\CC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile?
The InChIKey is FMJGKFRRSICFRQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H26F3NO/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)25(27,28)30-23-15-12-21(17-29)24(26)16-23/h3-4,10-16,18-19H,2,5-9H2,1H3/b4-3-.
What are the key properties of 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile?
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile has a molecular weight of 413.48 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 67593665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).