4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile

C25H25F4NO — CID 139901614

IUPAC4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
SMILESC=CCCOc1cc(F)c(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C25H25F4NO/c1-2-3-10-31-19-13-24(28)20(25(29)14-19)9-6-16-4-7-17(8-5-16)18-11-22(26)21(15-30)23(27)12-18/h2,11-14,16-17H,1,3-10H2
InChIKeyOYRHCKQIGVVIKP-UHFFFAOYSA-N
MW431.47 g/mol
LogP6.98
Rot. Bonds8

About 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile

4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile (PubChem CID 139901614) has the molecular formula C25H25F4NO and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
PubChem CID139901614
Molecular FormulaC25H25F4NO
Molecular Weight431.47 g/mol
Exact Mass431.19
IUPAC Name4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
SMILESC=CCCOc1cc(F)c(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C25H25F4NO/c1-2-3-10-31-19-13-24(28)20(25(29)14-19)9-6-16-4-7-17(8-5-16)18-11-22(26)21(15-30)23(27)12-18/h2,11-14,16-17H,1,3-10H2
InChIKeyOYRHCKQIGVVIKP-UHFFFAOYSA-N
XLogP6.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901503
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile (CID 139901614) is 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile is C=CCCOc1cc(F)c(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile?
The InChIKey is OYRHCKQIGVVIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO/c1-2-3-10-31-19-13-24(28)20(25(29)14-19)9-6-16-4-7-17(8-5-16)18-11-22(26)21(15-30)23(27)12-18/h2,11-14,16-17H,1,3-10H2.
What are the key properties of 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile?
4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile has a molecular weight of 431.47 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).