2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile

C25H31F4NO2 — CID 54267373

IUPAC2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESN#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H31F4NO2/c26-22(16-30)3-1-2-18-6-12-23(13-7-18)31-17-19-4-8-20(9-5-19)21-10-14-24(15-11-21)32-25(27,28)29/h3,10-11,14-15,18-20,23H,1-2,4-9,12-13,17H2
InChIKeyRHRZRWMPCCARIH-UHFFFAOYSA-N
MW453.52 g/mol
LogP7.59
Rot. Bonds8

About 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile

2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 54267373) has the molecular formula C25H31F4NO2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID54267373
Molecular FormulaC25H31F4NO2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESN#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H31F4NO2/c26-22(16-30)3-1-2-18-6-12-23(13-7-18)31-17-19-4-8-20(9-5-19)21-10-14-24(15-11-21)32-25(27,28)29/h3,10-11,14-15,18-20,23H,1-2,4-9,12-13,17H2
InChIKeyRHRZRWMPCCARIH-UHFFFAOYSA-N
XLogP7.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile 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-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(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
(Z)-2-fluoro-3-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 67589332
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (CID 54267373) is 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is N#CC(F)=CCCC1CCC(OCC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is RHRZRWMPCCARIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4NO2/c26-22(16-30)3-1-2-18-6-12-23(13-7-18)31-17-19-4-8-20(9-5-19)21-10-14-24(15-11-21)32-25(27,28)29/h3,10-11,14-15,18-20,23H,1-2,4-9,12-13,17H2.
What are the key properties of 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 453.52 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54267373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).