2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one

C14H12F6O — CID 58820538

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6O/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-3-1-2-4-12(11)21/h5-7,11H,1-4H2
InChIKeyGQTRBPDWSWPGMM-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.95
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one

2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 58820538) has the molecular formula C14H12F6O and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID58820538
Molecular FormulaC14H12F6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6O/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-3-1-2-4-12(11)21/h5-7,11H,1-4H2
InChIKeyGQTRBPDWSWPGMM-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one (CID 58820538) is 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one is O=C1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is GQTRBPDWSWPGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-3-1-2-4-12(11)21/h5-7,11H,1-4H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one?
2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 310.24 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 58820538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).