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

C19H22F3N — CID 67589613

IUPAC(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESN#C/C(F)=C/CCC1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H22F3N/c20-17(13-23)3-1-2-14-4-6-15(7-5-14)8-9-16-10-11-18(21)19(22)12-16/h3,10-12,14-15H,1-2,4-9H2/b17-3-
InChIKeyIFKMICBCXYOFHR-YPEHOIGNSA-N
MW321.39 g/mol
LogP5.86
Rot. Bonds6

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

(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile (PubChem CID 67589613) has the molecular formula C19H22F3N and a molecular weight of 321.39 g/mol. Its IUPAC name is (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile.

Molecular Properties

Compound Name(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
PubChem CID67589613
Molecular FormulaC19H22F3N
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESN#C/C(F)=C/CCC1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H22F3N/c20-17(13-23)3-1-2-14-4-6-15(7-5-14)8-9-16-10-11-18(21)19(22)12-16/h3,10-12,14-15H,1-2,4-9H2/b17-3-
InChIKeyIFKMICBCXYOFHR-YPEHOIGNSA-N
XLogP5.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54246631
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613546
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
CID 54106542
CID 54106542
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The IUPAC name of (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile (CID 67589613) is (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile.
What is the SMILES notation for (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The canonical SMILES for (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile is N#C/C(F)=C/CCC1CCC(CCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The InChIKey is IFKMICBCXYOFHR-YPEHOIGNSA-N. The full InChI is InChI=1S/C19H22F3N/c20-17(13-23)3-1-2-14-4-6-15(7-5-14)8-9-16-10-11-18(21)19(22)12-16/h3,10-12,14-15H,1-2,4-9H2/b17-3-.
What are the key properties of (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile has a molecular weight of 321.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile is sourced from PubChem (CID 67589613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).