4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile

C25H29FN2O — CID 173304480

IUPAC4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
SMILESN#CC(F)=CC=CC1CCC(COC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H29FN2O/c26-24(17-28)3-1-2-19-4-6-21(7-5-19)18-29-25-14-12-23(13-15-25)22-10-8-20(16-27)9-11-22/h1-3,8-11,19,21,23,25H,4-7,12-15,18H2
InChIKeyFHYFJRYZSZYAPJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP6.34
Rot. Bonds6

About 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile

4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile (PubChem CID 173304480) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
PubChem CID173304480
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
SMILESN#CC(F)=CC=CC1CCC(COC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H29FN2O/c26-24(17-28)3-1-2-19-4-6-21(7-5-19)18-29-25-14-12-23(13-15-25)22-10-8-20(16-27)9-11-22/h1-3,8-11,19,21,23,25H,4-7,12-15,18H2
InChIKeyFHYFJRYZSZYAPJ-UHFFFAOYSA-N
XLogP6.34
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile with MolForge

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Related Compounds

4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373
3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 54137400
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile (CID 173304480) is 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile is N#CC(F)=CC=CC1CCC(COC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile?
The InChIKey is FHYFJRYZSZYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O/c26-24(17-28)3-1-2-19-4-6-21(7-5-19)18-29-25-14-12-23(13-15-25)22-10-8-20(16-27)9-11-22/h1-3,8-11,19,21,23,25H,4-7,12-15,18H2.
What are the key properties of 4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile?
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile has a molecular weight of 392.52 g/mol, XLogP of 6.34, 6 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-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile is sourced from PubChem (CID 173304480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).