2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one

C11H8ClF5O — CID 119008601

IUPAC2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF5O/c1-5(12)9(18)6-2-7(10(13)14)4-8(3-6)11(15,16)17/h2-5,10H,1H3
InChIKeyICHLOOVJVUUPQU-UHFFFAOYSA-N
MW286.63 g/mol
LogP4.45
Rot. Bonds3

About 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one

2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 119008601) has the molecular formula C11H8ClF5O and a molecular weight of 286.63 g/mol. Its IUPAC name is 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID119008601
Molecular FormulaC11H8ClF5O
Molecular Weight286.63 g/mol
Exact Mass286.02
IUPAC Name2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF5O/c1-5(12)9(18)6-2-7(10(13)14)4-8(3-6)11(15,16)17/h2-5,10H,1H3
InChIKeyICHLOOVJVUUPQU-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
CID 131138032
1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
CID 166641473
1-[2,5-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
CID 166640748
1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
CID 166640747
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616458
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one (CID 119008601) is 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one is CC(Cl)C(=O)c1cc(C(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is ICHLOOVJVUUPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O/c1-5(12)9(18)6-2-7(10(13)14)4-8(3-6)11(15,16)17/h2-5,10H,1H3.
What are the key properties of 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one?
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 286.63 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 119008601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).