5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile

C21H26F3N — CID 54246631

IUPAC5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESN#CC(F)=CCCC1CCC(CCCCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H26F3N/c22-19(15-25)7-3-6-17-10-8-16(9-11-17)4-1-2-5-18-12-13-20(23)21(24)14-18/h7,12-14,16-17H,1-6,8-11H2
InChIKeyQTSJZKHKANLZED-UHFFFAOYSA-N
MW349.44 g/mol
LogP6.64
Rot. Bonds8

About 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile

5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile (PubChem CID 54246631) has the molecular formula C21H26F3N and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
PubChem CID54246631
Molecular FormulaC21H26F3N
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESN#CC(F)=CCCC1CCC(CCCCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H26F3N/c22-19(15-25)7-3-6-17-10-8-16(9-11-17)4-1-2-5-18-12-13-20(23)21(24)14-18/h7,12-14,16-17H,1-6,8-11H2
InChIKeyQTSJZKHKANLZED-UHFFFAOYSA-N
XLogP6.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.44
LogP ≤ 56.64
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'}

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Related Compounds

(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
CID 54309472
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
4-[3-(3,4-difluorophenyl)propyl]piperidine
CID 18187745
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The IUPAC name of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile (CID 54246631) is 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile.
What is the SMILES notation for 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The canonical SMILES for 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile is N#CC(F)=CCCC1CCC(CCCCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The InChIKey is QTSJZKHKANLZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N/c22-19(15-25)7-3-6-17-10-8-16(9-11-17)4-1-2-5-18-12-13-20(23)21(24)14-18/h7,12-14,16-17H,1-6,8-11H2.
What are the key properties of 5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile?
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile has a molecular weight of 349.44 g/mol, XLogP of 6.64, 8 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]-2-fluoropent-2-enenitrile is sourced from PubChem (CID 54246631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).