6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid

C13H13ClF3NO3 — CID 116698763

IUPAC6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c14-9-5-8(13(15,16)17)6-10(7-9)18-11(19)3-1-2-4-12(20)21/h5-7H,1-4H2,(H,18,19)(H,20,21)
InChIKeyOWFXWFLWSNMABM-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.94
Rot. Bonds6

About 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid

6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid (PubChem CID 116698763) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
PubChem CID116698763
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c14-9-5-8(13(15,16)17)6-10(7-9)18-11(19)3-1-2-4-12(20)21/h5-7H,1-4H2,(H,18,19)(H,20,21)
InChIKeyOWFXWFLWSNMABM-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid 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

5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
7-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]heptanamide
CID 116699799
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
CID 117108467
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
N-(3,5-dichlorophenyl)-5-hydroxypentanamide
CID 79019042
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
N-(3,5-dichlorophenyl)nonanamide
CID 3459184

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid (CID 116698763) is 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid?
The InChIKey is OWFXWFLWSNMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-9-5-8(13(15,16)17)6-10(7-9)18-11(19)3-1-2-4-12(20)21/h5-7H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid?
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid has a molecular weight of 323.70 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid is sourced from PubChem (CID 116698763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).