3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid

C10H6ClF3O3 — CID 56616467

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O3/c11-7-2-1-5(8(15)4-9(16)17)3-6(7)10(12,13)14/h1-3H,4H2,(H,16,17)
InChIKeyYBJWUGNBZJZRGT-UHFFFAOYSA-N
MW266.60 g/mol
LogP3.02
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid

3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid (PubChem CID 56616467) has the molecular formula C10H6ClF3O3 and a molecular weight of 266.60 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
PubChem CID56616467
Molecular FormulaC10H6ClF3O3
Molecular Weight266.60 g/mol
Exact Mass266.00
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O3/c11-7-2-1-5(8(15)4-9(16)17)3-6(7)10(12,13)14/h1-3H,4H2,(H,16,17)
InChIKeyYBJWUGNBZJZRGT-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146008490
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 170887256
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
CID 146008511
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid (CID 56616467) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The InChIKey is YBJWUGNBZJZRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O3/c11-7-2-1-5(8(15)4-9(16)17)3-6(7)10(12,13)14/h1-3H,4H2,(H,16,17).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid has a molecular weight of 266.60 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 56616467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).