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

C19H21F2N — CID 19613546

IUPAC(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/C1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N/c20-18-12-11-17(14-19(18)21)10-9-16-7-5-15(6-8-16)4-2-1-3-13-22/h1-4,11-12,14-16H,5-10H2/b3-1+,4-2+
InChIKeyPFOPVARHARIFOS-ZPUQHVIOSA-N
MW301.38 g/mol
LogP5.34
Rot. Bonds5

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

(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 19613546) has the molecular formula C19H21F2N and a molecular weight of 301.38 g/mol. Its IUPAC name is (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID19613546
Molecular FormulaC19H21F2N
Molecular Weight301.38 g/mol
Exact Mass301.16
IUPAC Name(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/C1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N/c20-18-12-11-17(14-19(18)21)10-9-16-7-5-15(6-8-16)4-2-1-3-13-22/h1-4,11-12,14-16H,5-10H2/b3-1+,4-2+
InChIKeyPFOPVARHARIFOS-ZPUQHVIOSA-N
XLogP5.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
CID 54309472
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
CID 54518857
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
CID 54106542
CID 54106542
1-bromo-4-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656533
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile (CID 19613546) is (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile is N#C/C=C/C=C/C1CCC(CCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is PFOPVARHARIFOS-ZPUQHVIOSA-N. The full InChI is InChI=1S/C19H21F2N/c20-18-12-11-17(14-19(18)21)10-9-16-7-5-15(6-8-16)4-2-1-3-13-22/h1-4,11-12,14-16H,5-10H2/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile?
(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 301.38 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 19613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).