5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile

C21H25F2N — CID 54309472

IUPAC5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#CC=CC=CC1CCC(CCCCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H25F2N/c22-20-14-13-19(16-21(20)23)8-4-3-7-18-11-9-17(10-12-18)6-2-1-5-15-24/h1-2,5-6,13-14,16-18H,3-4,7-12H2
InChIKeySJWWJVNITIFIPS-UHFFFAOYSA-N
MW329.43 g/mol
LogP6.12
Rot. Bonds7

About 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile

5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54309472) has the molecular formula C21H25F2N and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID54309472
Molecular FormulaC21H25F2N
Molecular Weight329.43 g/mol
Exact Mass329.20
IUPAC Name5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#CC=CC=CC1CCC(CCCCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H25F2N/c22-20-14-13-19(16-21(20)23)8-4-3-7-18-11-9-17(10-12-18)6-2-1-5-15-24/h1-2,5-6,13-14,16-18H,3-4,7-12H2
InChIKeySJWWJVNITIFIPS-UHFFFAOYSA-N
XLogP6.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613546
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
CID 54518857
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54246631
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
4-[3-(3,4-difluorophenyl)propyl]piperidine
CID 18187745
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile (CID 54309472) is 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile is N#CC=CC=CC1CCC(CCCCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is SJWWJVNITIFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N/c22-20-14-13-19(16-21(20)23)8-4-3-7-18-11-9-17(10-12-18)6-2-1-5-15-24/h1-2,5-6,13-14,16-18H,3-4,7-12H2.
What are the key properties of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile?
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 329.43 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54309472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).