2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid

C12H8F3NO3 — CID 87106251

IUPAC2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid
SMILESC#CCC(F)(F)C(=O)N(F)c1ccccc1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-2-7-12(13,14)11(19)16(15)9-6-4-3-5-8(9)10(17)18/h1,3-6H,7H2,(H,17,18)
InChIKeyHYQMZDMBLUODFJ-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.26
Rot. Bonds4

About 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid

2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid (PubChem CID 87106251) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid.

Molecular Properties

Compound Name2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid
PubChem CID87106251
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid
SMILESC#CCC(F)(F)C(=O)N(F)c1ccccc1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-2-7-12(13,14)11(19)16(15)9-6-4-3-5-8(9)10(17)18/h1,3-6H,7H2,(H,17,18)
InChIKeyHYQMZDMBLUODFJ-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]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

Related Compounds

2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid
CID 13020899
2-[2-carboxy-N-(carboxylatomethyl)anilino]acetate
CID 21263475
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
CID 61170982
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid
CID 114161590
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-(2,2,3,3,3-pentafluoropropyl)benzoic acid
CID 71772649
N-ethyl-N-fluoroethanamine;2-hydroxybenzoic acid
CID 88696250
2-bromo-N,2,2-trifluoro-N-(2-fluorophenyl)acetamide
CID 154376960
2-[carboxy(cyano)amino]benzoic acid
CID 140504117

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid?
The IUPAC name of 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid (CID 87106251) is 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid.
What is the SMILES notation for 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid?
The canonical SMILES for 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid is C#CCC(F)(F)C(=O)N(F)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid?
The InChIKey is HYQMZDMBLUODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-2-7-12(13,14)11(19)16(15)9-6-4-3-5-8(9)10(17)18/h1,3-6H,7H2,(H,17,18).
What are the key properties of 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid?
2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid has a molecular weight of 271.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid is sourced from PubChem (CID 87106251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).