3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C20H14F6O — CID 134106012

IUPAC3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H14F6O/c21-19(22,23)14-5-1-12(2-6-14)17-10-9-16(27)11-18(17)13-3-7-15(8-4-13)20(24,25)26/h1-8,11,17H,9-10H2
InChIKeyAEABKIMXCGMUGU-UHFFFAOYSA-N
MW384.32 g/mol
LogP6.25
Rot. Bonds2

About 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 134106012) has the molecular formula C20H14F6O and a molecular weight of 384.32 g/mol. Its IUPAC name is 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID134106012
Molecular FormulaC20H14F6O
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H14F6O/c21-19(22,23)14-5-1-12(2-6-14)17-10-9-16(27)11-18(17)13-3-7-15(8-4-13)20(24,25)26/h1-8,11,17H,9-10H2
InChIKeyAEABKIMXCGMUGU-UHFFFAOYSA-N
XLogP6.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 134106012) is 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is O=C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is AEABKIMXCGMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O/c21-19(22,23)14-5-1-12(2-6-14)17-10-9-16(27)11-18(17)13-3-7-15(8-4-13)20(24,25)26/h1-8,11,17H,9-10H2.
What are the key properties of 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 384.32 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134106012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).