1-[4-(difluoromethyl)phenyl]ethanone

C9H8F2O — CID 45086527

IUPAC1-[4-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
InChIKeyXSVXRIZSFVAIRI-UHFFFAOYSA-N
MW170.16 g/mol
LogP2.83
Rot. Bonds2

About 1-[4-(difluoromethyl)phenyl]ethanone

1-[4-(difluoromethyl)phenyl]ethanone (PubChem CID 45086527) has the molecular formula C9H8F2O and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]ethanone
PubChem CID45086527
Molecular FormulaC9H8F2O
Molecular Weight170.16 g/mol
Exact Mass170.05
IUPAC Name1-[4-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
InChIKeyXSVXRIZSFVAIRI-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]ethanone (CID 45086527) is 1-[4-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]ethanone?
The InChIKey is XSVXRIZSFVAIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3.
What are the key properties of 1-[4-(difluoromethyl)phenyl]ethanone?
1-[4-(difluoromethyl)phenyl]ethanone has a molecular weight of 170.16 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 45086527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).