4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile

C25H31FN2O — CID 54125534

IUPAC4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
SMILESN#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H31FN2O/c26-24(17-28)3-1-2-19-8-14-25(15-9-19)29-18-21-6-12-23(13-7-21)22-10-4-20(16-27)5-11-22/h3-5,10-11,19,21,23,25H,1-2,6-9,12-15,18H2
InChIKeyNQRWEHCGWZRAFC-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.56
Rot. Bonds7

About 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile

4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile (PubChem CID 54125534) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
PubChem CID54125534
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
SMILESN#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H31FN2O/c26-24(17-28)3-1-2-19-8-14-25(15-9-19)29-18-21-6-12-23(13-7-21)22-10-4-20(16-27)5-11-22/h3-5,10-11,19,21,23,25H,1-2,6-9,12-15,18H2
InChIKeyNQRWEHCGWZRAFC-UHFFFAOYSA-N
XLogP6.56
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile 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

2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile
CID 54418828
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile (CID 54125534) is 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile is N#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile?
The InChIKey is NQRWEHCGWZRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c26-24(17-28)3-1-2-19-8-14-25(15-9-19)29-18-21-6-12-23(13-7-21)22-10-4-20(16-27)5-11-22/h3-5,10-11,19,21,23,25H,1-2,6-9,12-15,18H2.
What are the key properties of 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile?
4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile has a molecular weight of 394.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54125534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).