4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid

C8H4F5NO2 — CID 19986955

IUPAC4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
SMILESNc1cc(F)c(C(=O)O)c(F)c1C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-2-1-3(14)5(8(11,12)13)6(10)4(2)7(15)16/h1H,14H2,(H,15,16)
InChIKeySHYMCXOOYFWUKA-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.26
Rot. Bonds1

About 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid

4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid (PubChem CID 19986955) has the molecular formula C8H4F5NO2 and a molecular weight of 241.11 g/mol. Its IUPAC name is 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
PubChem CID19986955
Molecular FormulaC8H4F5NO2
Molecular Weight241.11 g/mol
Exact Mass241.02
IUPAC Name4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
SMILESNc1cc(F)c(C(=O)O)c(F)c1C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-2-1-3(14)5(8(11,12)13)6(10)4(2)7(15)16/h1H,14H2,(H,15,16)
InChIKeySHYMCXOOYFWUKA-UHFFFAOYSA-N
XLogP2.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid (CID 19986955) is 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid is Nc1cc(F)c(C(=O)O)c(F)c1C(F)(F)F.
What is the InChIKey of 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid?
The InChIKey is SHYMCXOOYFWUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-2-1-3(14)5(8(11,12)13)6(10)4(2)7(15)16/h1H,14H2,(H,15,16).
What are the key properties of 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid?
4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid has a molecular weight of 241.11 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 19986955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).