3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid

C13H13BrF3NO3 — CID 107332607

IUPAC3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13BrF3NO3/c1-7(12(20)21)6-18(2)11(19)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,20,21)
InChIKeyUUBHICDUBSILFW-UHFFFAOYSA-N
MW368.15 g/mol
LogP3.26
Rot. Bonds4

About 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid

3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 107332607) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
PubChem CID107332607
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13BrF3NO3/c1-7(12(20)21)6-18(2)11(19)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,20,21)
InChIKeyUUBHICDUBSILFW-UHFFFAOYSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
4-bromo-N-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103924500
4-bromo-N-(3-bromopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107333532
2-methyl-3-[methyl-[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524125
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80665083
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid (CID 107332607) is 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is UUBHICDUBSILFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c1-7(12(20)21)6-18(2)11(19)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,20,21).
What are the key properties of 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 368.15 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107332607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).