3-(trifluoromethylamino)benzoic acid;hydrofluoride

C8H7F4NO2 — CID 70504722

IUPAC3-(trifluoromethylamino)benzoic acid;hydrofluoride
SMILESF.O=C(O)c1cccc(NC(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.FH/c9-8(10,11)12-6-3-1-2-5(4-6)7(13)14;/h1-4,12H,(H,13,14);1H
InChIKeyQHMIWRZXTAJCDD-UHFFFAOYSA-N
MW225.14 g/mol
LogP2.47
Rot. Bonds2

About 3-(trifluoromethylamino)benzoic acid;hydrofluoride

3-(trifluoromethylamino)benzoic acid;hydrofluoride (PubChem CID 70504722) has the molecular formula C8H7F4NO2 and a molecular weight of 225.14 g/mol. Its IUPAC name is 3-(trifluoromethylamino)benzoic acid;hydrofluoride.

Molecular Properties

Compound Name3-(trifluoromethylamino)benzoic acid;hydrofluoride
PubChem CID70504722
Molecular FormulaC8H7F4NO2
Molecular Weight225.14 g/mol
Exact Mass225.04
IUPAC Name3-(trifluoromethylamino)benzoic acid;hydrofluoride
SMILESF.O=C(O)c1cccc(NC(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.FH/c9-8(10,11)12-6-3-1-2-5(4-6)7(13)14;/h1-4,12H,(H,13,14);1H
InChIKeyQHMIWRZXTAJCDD-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-(trifluoromethylamino)benzoic acid;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(trifluoromethylamino)benzamide
CID 150882306
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
ethane;3-hydrazinylbenzoic acid
CID 142968377
1-carboxy-3-(diazonioamino)benzene
CID 56608787
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylamino)benzoic acid;hydrofluoride?
The IUPAC name of 3-(trifluoromethylamino)benzoic acid;hydrofluoride (CID 70504722) is 3-(trifluoromethylamino)benzoic acid;hydrofluoride.
What is the SMILES notation for 3-(trifluoromethylamino)benzoic acid;hydrofluoride?
The canonical SMILES for 3-(trifluoromethylamino)benzoic acid;hydrofluoride is F.O=C(O)c1cccc(NC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylamino)benzoic acid;hydrofluoride?
The InChIKey is QHMIWRZXTAJCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.FH/c9-8(10,11)12-6-3-1-2-5(4-6)7(13)14;/h1-4,12H,(H,13,14);1H.
What are the key properties of 3-(trifluoromethylamino)benzoic acid;hydrofluoride?
3-(trifluoromethylamino)benzoic acid;hydrofluoride has a molecular weight of 225.14 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylamino)benzoic acid;hydrofluoride is sourced from PubChem (CID 70504722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).