3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid

C9H6ClFO3 — CID 69156717

IUPAC3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO3/c10-6-3-5(1-2-7(6)11)8(12)4-9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyCUJFQKYKDWDNSX-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.14
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid

3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid (PubChem CID 69156717) has the molecular formula C9H6ClFO3 and a molecular weight of 216.59 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
PubChem CID69156717
Molecular FormulaC9H6ClFO3
Molecular Weight216.59 g/mol
Exact Mass216.00
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO3/c10-6-3-5(1-2-7(6)11)8(12)4-9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyCUJFQKYKDWDNSX-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.14
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

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
CID 82474239
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321403
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
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1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid (CID 69156717) is 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid?
The InChIKey is CUJFQKYKDWDNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3/c10-6-3-5(1-2-7(6)11)8(12)4-9(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid?
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid has a molecular weight of 216.59 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 69156717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).