4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile

C19H21FN2O — CID 54418828

IUPAC4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile
SMILESCOC1(CCC=C(F)C#N)CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H21FN2O/c1-23-19(10-2-3-18(20)14-22)11-8-17(9-12-19)16-6-4-15(13-21)5-7-16/h3-7,17H,2,8-12H2,1H3
InChIKeyVZJAYHYBTXAHQR-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.76
Rot. Bonds5

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

4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile (PubChem CID 54418828) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile
PubChem CID54418828
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile
SMILESCOC1(CCC=C(F)C#N)CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H21FN2O/c1-23-19(10-2-3-18(20)14-22)11-8-17(9-12-19)16-6-4-15(13-21)5-7-16/h3-7,17H,2,8-12H2,1H3
InChIKeyVZJAYHYBTXAHQR-UHFFFAOYSA-N
XLogP4.76
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]pent-2-enenitrile
CID 54073916
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54089459
4-[3-(2,2-difluoroethenyl)cyclohexyl]benzonitrile
CID 19840872
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-(4-methylcyclohexyl)benzonitrile
CID 18464047

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile (CID 54418828) is 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile is COC1(CCC=C(F)C#N)CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile?
The InChIKey is VZJAYHYBTXAHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-23-19(10-2-3-18(20)14-22)11-8-17(9-12-19)16-6-4-15(13-21)5-7-16/h3-7,17H,2,8-12H2,1H3.
What are the key properties of 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile?
4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-4-fluorobut-3-enyl)-4-methoxycyclohexyl]benzonitrile is sourced from PubChem (CID 54418828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).