2-amino-3-methyl-5-(trifluoromethyl)benzoic acid

C9H8F3NO2 — CID 122548214

IUPAC2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)F)cc(C(=O)O)c1N
InChIInChI=1S/C9H8F3NO2/c1-4-2-5(9(10,11)12)3-6(7(4)13)8(14)15/h2-3H,13H2,1H3,(H,14,15)
InChIKeyPCZUSALKAXBEJP-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.29
Rot. Bonds1

About 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid

2-amino-3-methyl-5-(trifluoromethyl)benzoic acid (PubChem CID 122548214) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
PubChem CID122548214
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)F)cc(C(=O)O)c1N
InChIInChI=1S/C9H8F3NO2/c1-4-2-5(9(10,11)12)3-6(7(4)13)8(14)15/h2-3H,13H2,1H3,(H,14,15)
InChIKeyPCZUSALKAXBEJP-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.29
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

1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
2-amino-5-(diethylamino)-3-methylbenzoic acid
CID 70548387
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 171027246

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid (CID 122548214) is 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid is Cc1cc(C(F)(F)F)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is PCZUSALKAXBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-4-2-5(9(10,11)12)3-6(7(4)13)8(14)15/h2-3H,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid?
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 219.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 122548214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).