3-amino-5-(trifluoromethyl)benzoic acid

C8H6F3NO2 — CID 609556

IUPAC3-amino-5-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
InChIKeyWBTHOSZMTIPJLR-UHFFFAOYSA-N
MW205.13 g/mol
LogP1.99
Rot. Bonds1

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

3-amino-5-(trifluoromethyl)benzoic acid (PubChem CID 609556) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 3-amino-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(trifluoromethyl)benzoic acid
PubChem CID609556
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name3-amino-5-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
InChIKeyWBTHOSZMTIPJLR-UHFFFAOYSA-N
XLogP1.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 51.99
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-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-amino-5-(trifluoromethyl)benzoic acid (CID 609556) is 3-amino-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-amino-5-(trifluoromethyl)benzoic acid is Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-5-(trifluoromethyl)benzoic acid?
The InChIKey is WBTHOSZMTIPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14).
What are the key properties of 3-amino-5-(trifluoromethyl)benzoic acid?
3-amino-5-(trifluoromethyl)benzoic acid has a molecular weight of 205.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 609556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).