4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid

C11H10F4N2O3 — CID 79260480

IUPAC4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCC(F)(F)F)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10F4N2O3/c12-7-2-1-6(10(19)20)3-8(7)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20)
InChIKeyFGWWNRBHANTGPL-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.61
Rot. Bonds5

About 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid

4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid (PubChem CID 79260480) has the molecular formula C11H10F4N2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
PubChem CID79260480
Molecular FormulaC11H10F4N2O3
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCC(F)(F)F)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10F4N2O3/c12-7-2-1-6(10(19)20)3-8(7)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20)
InChIKeyFGWWNRBHANTGPL-UHFFFAOYSA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261272
N-(4-fluoro-2-iodophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79766531
N-(2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914656
N-[5-chloro-2-(dimethylamino)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914827
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid (CID 79260480) is 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid is O=C(CNCC(F)(F)F)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The InChIKey is FGWWNRBHANTGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O3/c12-7-2-1-6(10(19)20)3-8(7)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid has a molecular weight of 294.20 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79260480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).