4-amino-3-(trifluoromethyl)benzoic acid

C16H12F6N2O4 — CID 90656922

IUPAC4-amino-3-(trifluoromethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(F)(F)F.Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/2C8H6F3NO2/c2*9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h2*1-3H,12H2,(H,13,14)
InChIKeyUIJAWSQWQHQKME-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.97
Rot. Bonds2

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

4-amino-3-(trifluoromethyl)benzoic acid (PubChem CID 90656922) has the molecular formula C16H12F6N2O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 4-amino-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(trifluoromethyl)benzoic acid
PubChem CID90656922
Molecular FormulaC16H12F6N2O4
Molecular Weight410.27 g/mol
Exact Mass410.07
IUPAC Name4-amino-3-(trifluoromethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(F)(F)F.Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/2C8H6F3NO2/c2*9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h2*1-3H,12H2,(H,13,14)
InChIKeyUIJAWSQWQHQKME-UHFFFAOYSA-N
XLogP3.97
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
4-amino-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)benzamide
CID 62153422
4-amino-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzamide
CID 62160495
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673725
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)benzamide
CID 62161986
4-amino-3-(trifluoromethyl)benzenecarboximidamide
CID 130743439
[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62942525
4-amino-N-(4-methylcyclohexyl)-3-(trifluoromethyl)benzamide
CID 62153973
4-amino-N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 62154697
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
CID 66512963

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-amino-3-(trifluoromethyl)benzoic acid (CID 90656922) is 4-amino-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-amino-3-(trifluoromethyl)benzoic acid is Nc1ccc(C(=O)O)cc1C(F)(F)F.Nc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-amino-3-(trifluoromethyl)benzoic acid?
The InChIKey is UIJAWSQWQHQKME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6F3NO2/c2*9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h2*1-3H,12H2,(H,13,14).
What are the key properties of 4-amino-3-(trifluoromethyl)benzoic acid?
4-amino-3-(trifluoromethyl)benzoic acid has a molecular weight of 410.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90656922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).