3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid

C10H7ClF3NO3 — CID 66942138

IUPAC3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid
SMILESNc1c(Cl)cc(CC(=O)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-4(3-7(16)9(17)18)1-5(8(6)15)10(12,13)14/h1-2H,3,15H2,(H,17,18)
InChIKeyYOPFBGHWAIPHBR-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.14
Rot. Bonds3

About 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid (PubChem CID 66942138) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid
PubChem CID66942138
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid
SMILESNc1c(Cl)cc(CC(=O)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-4(3-7(16)9(17)18)1-5(8(6)15)10(12,13)14/h1-2H,3,15H2,(H,17,18)
InChIKeyYOPFBGHWAIPHBR-UHFFFAOYSA-N
XLogP2.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid (CID 66942138) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid is Nc1c(Cl)cc(CC(=O)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid?
The InChIKey is YOPFBGHWAIPHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c11-6-2-4(3-7(16)9(17)18)1-5(8(6)15)10(12,13)14/h1-2H,3,15H2,(H,17,18).
What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid?
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid has a molecular weight of 281.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxopropanoic acid is sourced from PubChem (CID 66942138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).