methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate

C10H7ClF3NO3 — CID 116700746

IUPACmethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3NO3/c1-18-9(17)8(16)15-7-3-5(10(12,13)14)2-6(11)4-7/h2-4H,1H3,(H,15,16)
InChIKeyIVKSUQAWCDXZEI-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.47
Rot. Bonds1

About methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate

methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 116700746) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID116700746
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3NO3/c1-18-9(17)8(16)15-7-3-5(10(12,13)14)2-6(11)4-7/h2-4H,1H3,(H,15,16)
InChIKeyIVKSUQAWCDXZEI-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate 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

1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
CID 107036182
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-sulfanylbenzamide
CID 107036187
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate (CID 116700746) is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is IVKSUQAWCDXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c1-18-9(17)8(16)15-7-3-5(10(12,13)14)2-6(11)4-7/h2-4H,1H3,(H,15,16).
What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 281.62 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 116700746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).