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

C11H11F3N2O4 — CID 103205666

IUPAC3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)5-20-4-9(17)16-8-2-1-6(10(18)19)3-7(8)15/h1-3H,4-5,15H2,(H,16,17)(H,18,19)
InChIKeyAPZKXCBSFBNREC-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.48
Rot. Bonds5

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

3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid (PubChem CID 103205666) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
PubChem CID103205666
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)5-20-4-9(17)16-8-2-1-6(10(18)19)3-7(8)15/h1-3H,4-5,15H2,(H,16,17)(H,18,19)
InChIKeyAPZKXCBSFBNREC-UHFFFAOYSA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
N-(4-bromo-2-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103816393
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
N-(2-amino-4,6-difluorophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205716
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-cyclopropylethoxy)acetamide
CID 106199882
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
3-amino-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80744121
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716
N-(4-amino-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103805332
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209955
N-(2-amino-4-methoxyphenyl)-2-(4,4,4-trifluorobutoxy)acetamide
CID 82781335
3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63117130

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid (CID 103205666) is 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)COCC(F)(F)F.
What is the InChIKey of 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The InChIKey is APZKXCBSFBNREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c12-11(13,14)5-20-4-9(17)16-8-2-1-6(10(18)19)3-7(8)15/h1-3H,4-5,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid has a molecular weight of 292.21 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 103205666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).