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

C11H11ClF3NO3 — CID 117479208

IUPAC2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3/c1-19-9-6(11(13,14)15)2-5(3-7(9)12)4-8(16)10(17)18/h2-3,8H,4,16H2,1H3,(H,17,18)
InChIKeyFLKOCOGDWXWFOL-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.32
Rot. Bonds4

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

2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117479208) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117479208
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3/c1-19-9-6(11(13,14)15)2-5(3-7(9)12)4-8(16)10(17)18/h2-3,8H,4,16H2,1H3,(H,17,18)
InChIKeyFLKOCOGDWXWFOL-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117425053
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 117422639
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid (CID 117479208) is 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid is COc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FLKOCOGDWXWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-19-9-6(11(13,14)15)2-5(3-7(9)12)4-8(16)10(17)18/h2-3,8H,4,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid?
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 297.66 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117479208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).