1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone

C12H14F2O — CID 131626151

IUPAC1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone
SMILESCCc1c(C(C)=O)cc(C)cc1C(F)F
InChIInChI=1S/C12H14F2O/c1-4-9-10(8(3)15)5-7(2)6-11(9)12(13)14/h5-6,12H,4H2,1-3H3
InChIKeyXLDHELHSDLDTFC-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.70
Rot. Bonds3

About 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone

1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone (PubChem CID 131626151) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone
PubChem CID131626151
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone
SMILESCCc1c(C(C)=O)cc(C)cc1C(F)F
InChIInChI=1S/C12H14F2O/c1-4-9-10(8(3)15)5-7(2)6-11(9)12(13)14/h5-6,12H,4H2,1-3H3
InChIKeyXLDHELHSDLDTFC-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone?
The IUPAC name of 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone (CID 131626151) is 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone is CCc1c(C(C)=O)cc(C)cc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone?
The InChIKey is XLDHELHSDLDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-4-9-10(8(3)15)5-7(2)6-11(9)12(13)14/h5-6,12H,4H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone?
1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone has a molecular weight of 212.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone is sourced from PubChem (CID 131626151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).