2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one

C15H14F4O2 — CID 59333749

IUPAC2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one
SMILESO=C1CCC(C(F)(F)F)CC1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H14F4O2/c16-11-4-1-9(2-5-11)7-14(21)12-8-10(15(17,18)19)3-6-13(12)20/h1-2,4-5,10,12H,3,6-8H2
InChIKeyXBQPNUKAOKORCM-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.48
Rot. Bonds3

About 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one

2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one (PubChem CID 59333749) has the molecular formula C15H14F4O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one
PubChem CID59333749
Molecular FormulaC15H14F4O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Name2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one
SMILESO=C1CCC(C(F)(F)F)CC1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H14F4O2/c16-11-4-1-9(2-5-11)7-14(21)12-8-10(15(17,18)19)3-6-13(12)20/h1-2,4-5,10,12H,3,6-8H2
InChIKeyXBQPNUKAOKORCM-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one?
The IUPAC name of 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one (CID 59333749) is 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one is O=C1CCC(C(F)(F)F)CC1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one?
The InChIKey is XBQPNUKAOKORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O2/c16-11-4-1-9(2-5-11)7-14(21)12-8-10(15(17,18)19)3-6-13(12)20/h1-2,4-5,10,12H,3,6-8H2.
What are the key properties of 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one?
2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one has a molecular weight of 302.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one is sourced from PubChem (CID 59333749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).