4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one

C15H17F3O — CID 59889693

IUPAC4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one
SMILESCC1CCC(=O)C(CCc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F3O/c1-9-2-7-13(19)11(8-9)4-3-10-5-6-12(16)15(18)14(10)17/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyXYSTVMHHAUMEOP-UHFFFAOYSA-N
MW270.29 g/mol
LogP4.04
Rot. Bonds3

About 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one

4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one (PubChem CID 59889693) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one
PubChem CID59889693
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one
SMILESCC1CCC(=O)C(CCc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F3O/c1-9-2-7-13(19)11(8-9)4-3-10-5-6-12(16)15(18)14(10)17/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyXYSTVMHHAUMEOP-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one?
The IUPAC name of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one (CID 59889693) is 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one is CC1CCC(=O)C(CCc2ccc(F)c(F)c2F)C1.
What is the InChIKey of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one?
The InChIKey is XYSTVMHHAUMEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O/c1-9-2-7-13(19)11(8-9)4-3-10-5-6-12(16)15(18)14(10)17/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one?
4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one has a molecular weight of 270.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 59889693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).