2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid

C11H9BrF3NO4 — CID 107332587

IUPAC2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO4/c12-5-1-2-6(7(3-5)11(13,14)15)9(18)16-8(4-17)10(19)20/h1-3,8,17H,4H2,(H,16,18)(H,19,20)
InChIKeyHZSFMEGRUSBLTB-UHFFFAOYSA-N
MW356.09 g/mol
LogP1.64
Rot. Bonds4

About 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid

2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 107332587) has the molecular formula C11H9BrF3NO4 and a molecular weight of 356.09 g/mol. Its IUPAC name is 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID107332587
Molecular FormulaC11H9BrF3NO4
Molecular Weight356.09 g/mol
Exact Mass354.97
IUPAC Name2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO4/c12-5-1-2-6(7(3-5)11(13,14)15)9(18)16-8(4-17)10(19)20/h1-3,8,17H,4H2,(H,16,18)(H,19,20)
InChIKeyHZSFMEGRUSBLTB-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
CID 80747894
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
CID 142778835
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid (CID 107332587) is 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is HZSFMEGRUSBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO4/c12-5-1-2-6(7(3-5)11(13,14)15)9(18)16-8(4-17)10(19)20/h1-3,8,17H,4H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid?
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 356.09 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107332587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).