3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid

C11H10BrF3N2O3 — CID 107813530

IUPAC3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(N)(C(=O)Nc1cc(C(=O)O)ccc1Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3N2O3/c1-10(16,11(13,14)15)9(20)17-7-4-5(8(18)19)2-3-6(7)12/h2-4H,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyCLWIXZRFAMIFSD-UHFFFAOYSA-N
MW355.11 g/mol
LogP2.37
Rot. Bonds3

About 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid

3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid (PubChem CID 107813530) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
PubChem CID107813530
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(N)(C(=O)Nc1cc(C(=O)O)ccc1Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3N2O3/c1-10(16,11(13,14)15)9(20)17-7-4-5(8(18)19)2-3-6(7)12/h2-4H,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyCLWIXZRFAMIFSD-UHFFFAOYSA-N
XLogP2.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic 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

3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
2-amino-N-(2-bromo-5-iodophenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 114259830
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
CID 107813419
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
2-amino-N-(2,5-difluorophenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79790386
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
CID 115411559
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzamide
CID 79796854

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid (CID 107813530) is 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid is CC(N)(C(=O)Nc1cc(C(=O)O)ccc1Br)C(F)(F)F.
What is the InChIKey of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The InChIKey is CLWIXZRFAMIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c1-10(16,11(13,14)15)9(20)17-7-4-5(8(18)19)2-3-6(7)12/h2-4H,16H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid?
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid has a molecular weight of 355.11 g/mol, XLogP of 2.37, 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]-4-bromobenzoic acid is sourced from PubChem (CID 107813530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).