2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid

C11H11ClF3NO3 — CID 103268224

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H11ClF3NO3/c1-19-5-9(10(17)18)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-4,9,16H,5H2,1H3,(H,17,18)
InChIKeyUQCNKBOUXWYMBY-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid

2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid (PubChem CID 103268224) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
PubChem CID103268224
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H11ClF3NO3/c1-19-5-9(10(17)18)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-4,9,16H,5H2,1H3,(H,17,18)
InChIKeyUQCNKBOUXWYMBY-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate
CID 104920850
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
CID 81077709

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid (CID 103268224) is 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid is COCC(Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
The InChIKey is UQCNKBOUXWYMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-19-5-9(10(17)18)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-4,9,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid?
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid has a molecular weight of 297.66 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid is sourced from PubChem (CID 103268224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).