4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one

C16H12F6O3 — CID 57366915

IUPAC4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1C(C(=O)C(F)(F)F)CC(c2ccccc2)CC1C(=O)C(F)(F)F
InChIInChI=1S/C16H12F6O3/c17-15(18,19)13(24)10-6-9(8-4-2-1-3-5-8)7-11(12(10)23)14(25)16(20,21)22/h1-5,9-11H,6-7H2
InChIKeyQMAKPKFQAKRYGW-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.63
Rot. Bonds3

About 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one

4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one (PubChem CID 57366915) has the molecular formula C16H12F6O3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one
PubChem CID57366915
Molecular FormulaC16H12F6O3
Molecular Weight366.26 g/mol
Exact Mass366.07
IUPAC Name4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1C(C(=O)C(F)(F)F)CC(c2ccccc2)CC1C(=O)C(F)(F)F
InChIInChI=1S/C16H12F6O3/c17-15(18,19)13(24)10-6-9(8-4-2-1-3-5-8)7-11(12(10)23)14(25)16(20,21)22/h1-5,9-11H,6-7H2
InChIKeyQMAKPKFQAKRYGW-UHFFFAOYSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The IUPAC name of 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one (CID 57366915) is 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one.
What is the SMILES notation for 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The canonical SMILES for 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one is O=C1C(C(=O)C(F)(F)F)CC(c2ccccc2)CC1C(=O)C(F)(F)F.
What is the InChIKey of 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The InChIKey is QMAKPKFQAKRYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O3/c17-15(18,19)13(24)10-6-9(8-4-2-1-3-5-8)7-11(12(10)23)14(25)16(20,21)22/h1-5,9-11H,6-7H2.
What are the key properties of 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one?
4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one has a molecular weight of 366.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-bis(2,2,2-trifluoroacetyl)cyclohexan-1-one is sourced from PubChem (CID 57366915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).