3-amino-4-chloro-2-(trifluoromethyl)benzoic acid

C8H5ClF3NO2 — CID 134649921

IUPAC3-amino-4-chloro-2-(trifluoromethyl)benzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c9-4-2-1-3(7(14)15)5(6(4)13)8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyUAFQZIWCOVWSBP-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.64
Rot. Bonds1

About 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid

3-amino-4-chloro-2-(trifluoromethyl)benzoic acid (PubChem CID 134649921) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-chloro-2-(trifluoromethyl)benzoic acid
PubChem CID134649921
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name3-amino-4-chloro-2-(trifluoromethyl)benzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c9-4-2-1-3(7(14)15)5(6(4)13)8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyUAFQZIWCOVWSBP-UHFFFAOYSA-N
XLogP2.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid (CID 134649921) is 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid is Nc1c(Cl)ccc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid?
The InChIKey is UAFQZIWCOVWSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-4-2-1-3(7(14)15)5(6(4)13)8(10,11)12/h1-2H,13H2,(H,14,15).
What are the key properties of 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid?
3-amino-4-chloro-2-(trifluoromethyl)benzoic acid has a molecular weight of 239.58 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).