3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid

C11H11F3N2O3 — CID 79805170

IUPAC3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
SMILESCC(N)(C(=O)Nc1cccc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c1-10(15,11(12,13)14)9(19)16-7-4-2-3-6(5-7)8(17)18/h2-5H,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyMDVJEESQWPVIFY-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.60
Rot. Bonds3

About 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid

3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid (PubChem CID 79805170) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
PubChem CID79805170
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
SMILESCC(N)(C(=O)Nc1cccc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c1-10(15,11(12,13)14)9(19)16-7-4-2-3-6(5-7)8(17)18/h2-5H,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyMDVJEESQWPVIFY-UHFFFAOYSA-N
XLogP1.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3-ethylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79796687
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzamide
CID 79796854
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813530
2-amino-3,3,3-trifluoro-2-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 79792418
2-amino-3,3,3-trifluoro-2-methyl-N-[3-(2-methylpropoxy)phenyl]propanamide
CID 79792084
2-amino-3,3,3-trifluoro-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 79796818
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]benzamide
CID 65269739
N-(4-acetamido-3-methylphenyl)-2-amino-3,3,3-trifluoro-2-methylpropanamide
CID 79790594

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid (CID 79805170) is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid is CC(N)(C(=O)Nc1cccc(C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid?
The InChIKey is MDVJEESQWPVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-10(15,11(12,13)14)9(19)16-7-4-2-3-6(5-7)8(17)18/h2-5H,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid?
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 79805170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).