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

C8H5ClF3NO2 — CID 84701475

IUPAC3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
SMILESNc1c(C(F)(F)F)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H5ClF3NO2/c9-5-3(7(14)15)1-2-4(6(5)13)8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyMTXPATQOHZRNAM-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.64
Rot. Bonds1

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

3-amino-2-chloro-4-(trifluoromethyl)benzoic acid (PubChem CID 84701475) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
PubChem CID84701475
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
SMILESNc1c(C(F)(F)F)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H5ClF3NO2/c9-5-3(7(14)15)1-2-4(6(5)13)8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyMTXPATQOHZRNAM-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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Related Compounds

3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
3,4-diamino-2-chlorobenzoic acid
CID 154372958
2,3-dichloro-6-(trifluoromethyl)aniline
CID 21257594
3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid
CID 176942167
5-amino-2-chloro-3-(trifluoromethyl)benzoic acid
CID 134413268
2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid
CID 156507428
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid
CID 155588010
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid (CID 84701475) is 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid is Nc1c(C(F)(F)F)ccc(C(=O)O)c1Cl.
What is the InChIKey of 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid?
The InChIKey is MTXPATQOHZRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-5-3(7(14)15)1-2-4(6(5)13)8(10,11)12/h1-2H,13H2,(H,14,15).
What are the key properties of 3-amino-2-chloro-4-(trifluoromethyl)benzoic acid?
3-amino-2-chloro-4-(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-2-chloro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 84701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).