2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid

C10H9ClF3NO3 — CID 117455861

IUPAC2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1c(O)cc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C10H9ClF3NO3/c11-6-1-4(10(12,13)14)2-8(16)5(6)3-7(15)9(17)18/h1-2,7,16H,3,15H2,(H,17,18)
InChIKeyJFOQMVVFXKSACL-UHFFFAOYSA-N
MW283.63 g/mol
LogP2.02
Rot. Bonds3

About 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid

2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117455861) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117455861
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1c(O)cc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C10H9ClF3NO3/c11-6-1-4(10(12,13)14)2-8(16)5(6)3-7(15)9(17)18/h1-2,7,16H,3,15H2,(H,17,18)
InChIKeyJFOQMVVFXKSACL-UHFFFAOYSA-N
XLogP2.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 170873830
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol
CID 117422615
(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79016437
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-amino-3-(2,6-dichloro-4-piperidin-1-ylphenyl)propanoic acid
CID 170880009
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-amino-3-(2-bromo-6-hydroxy-4-methylphenyl)propanoic acid
CID 84810240
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid (CID 117455861) is 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid is NC(Cc1c(O)cc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is JFOQMVVFXKSACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-6-1-4(10(12,13)14)2-8(16)5(6)3-7(15)9(17)18/h1-2,7,16H,3,15H2,(H,17,18).
What are the key properties of 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid?
2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 283.63 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117455861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).