3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one

C20H18F2O — CID 134951279

IUPAC3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1CCCC(/C=C/c2ccccc2)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H18F2O/c21-17-11-16(12-18(22)13-17)20(9-4-7-19(23)14-20)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10-13H,4,7,9,14H2/b10-8+
InChIKeyVCOVVHGUGYOXSK-CSKARUKUSA-N
MW312.36 g/mol
LogP5.06
Rot. Bonds3

About 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one

3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one (PubChem CID 134951279) has the molecular formula C20H18F2O and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one
PubChem CID134951279
Molecular FormulaC20H18F2O
Molecular Weight312.36 g/mol
Exact Mass312.13
IUPAC Name3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1CCCC(/C=C/c2ccccc2)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H18F2O/c21-17-11-16(12-18(22)13-17)20(9-4-7-19(23)14-20)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10-13H,4,7,9,14H2/b10-8+
InChIKeyVCOVVHGUGYOXSK-CSKARUKUSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one (CID 134951279) is 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one is O=C1CCCC(/C=C/c2ccccc2)(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one?
The InChIKey is VCOVVHGUGYOXSK-CSKARUKUSA-N. The full InChI is InChI=1S/C20H18F2O/c21-17-11-16(12-18(22)13-17)20(9-4-7-19(23)14-20)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10-13H,4,7,9,14H2/b10-8+.
What are the key properties of 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one?
3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one has a molecular weight of 312.36 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one is sourced from PubChem (CID 134951279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).