2,2,2-trifluoro-1-phenylethanone

C8H5F3O — CID 9905

IUPAC2,2,2-trifluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyKZJRKRQSDZGHEC-UHFFFAOYSA-N
MW174.12 g/mol
LogP2.43
Rot. Bonds1

About 2,2,2-trifluoro-1-phenylethanone

2,2,2-trifluoro-1-phenylethanone (PubChem CID 9905) has the molecular formula C8H5F3O and a molecular weight of 174.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-phenylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-phenylethanone
PubChem CID9905
Molecular FormulaC8H5F3O
Molecular Weight174.12 g/mol
Exact Mass174.03
IUPAC Name2,2,2-trifluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyKZJRKRQSDZGHEC-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Naphthoquinone
CID 8530
Benzophenone
CID 3102
Acetophenone
CID 7410
1,2-Naphthoquinone
CID 10667
2-Chloroacetophenone
CID 10757
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
Chalcone
CID 637760
Dibenzoylmethane
CID 8433
Benzil
CID 8651
Benzoylacetone
CID 7166
Phenylacetone
CID 7678

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-phenylethanone?
The IUPAC name of 2,2,2-trifluoro-1-phenylethanone (CID 9905) is 2,2,2-trifluoro-1-phenylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-phenylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-phenylethanone is O=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-phenylethanone?
The InChIKey is KZJRKRQSDZGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2,2,2-trifluoro-1-phenylethanone?
2,2,2-trifluoro-1-phenylethanone has a molecular weight of 174.12 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-phenylethanone is sourced from PubChem (CID 9905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).