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

C14H9ClF3NO2 — CID 23005098

IUPAC2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C14H9ClF3NO2/c15-11-3-1-8(6-10(11)14(16,17)18)7-2-4-12(19)9(5-7)13(20)21/h1-6H,19H2,(H,20,21)
InChIKeyPIKCBBWJLLTILW-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.31
Rot. Bonds2

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

2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 23005098) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID23005098
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C14H9ClF3NO2/c15-11-3-1-8(6-10(11)14(16,17)18)7-2-4-12(19)9(5-7)13(20)21/h1-6H,19H2,(H,20,21)
InChIKeyPIKCBBWJLLTILW-UHFFFAOYSA-N
XLogP4.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.31
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 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid (CID 23005098) is 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid is Nc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is PIKCBBWJLLTILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-11-3-1-8(6-10(11)14(16,17)18)7-2-4-12(19)9(5-7)13(20)21/h1-6H,19H2,(H,20,21).
What are the key properties of 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid?
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 315.68 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 23005098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).