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

C10H9ClF3NO2 — CID 123716862

IUPAC3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1c(Cl)cc(CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO2/c11-7-4-5(1-2-8(16)17)3-6(9(7)15)10(12,13)14/h3-4H,1-2,15H2,(H,16,17)
InChIKeyNTKMVQLCKMPCJT-UHFFFAOYSA-N
MW267.63 g/mol
LogP2.96
Rot. Bonds3

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

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 123716862) has the molecular formula C10H9ClF3NO2 and a molecular weight of 267.63 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID123716862
Molecular FormulaC10H9ClF3NO2
Molecular Weight267.63 g/mol
Exact Mass267.03
IUPAC Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1c(Cl)cc(CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO2/c11-7-4-5(1-2-8(16)17)3-6(9(7)15)10(12,13)14/h3-4H,1-2,15H2,(H,16,17)
InChIKeyNTKMVQLCKMPCJT-UHFFFAOYSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424978
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 91119279
(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 174577868
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
CID 68591458
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
(2R)-1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-4-pyridin-4-ylpiperazine-2-carboxamide
CID 173145694
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid
CID 66941934

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid (CID 123716862) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid is Nc1c(Cl)cc(CCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NTKMVQLCKMPCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2/c11-7-4-5(1-2-8(16)17)3-6(9(7)15)10(12,13)14/h3-4H,1-2,15H2,(H,16,17).
What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 267.63 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 123716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).