2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid

C12H12BrF3N2O3 — CID 65489251

IUPAC2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12BrF3N2O3/c1-11(2,9(19)20)18-10(21)17-8-4-6(12(14,15)16)3-7(13)5-8/h3-5H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWEFXEYSMZBAXSD-UHFFFAOYSA-N
MW369.14 g/mol
LogP3.45
Rot. Bonds3

About 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid

2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 65489251) has the molecular formula C12H12BrF3N2O3 and a molecular weight of 369.14 g/mol. Its IUPAC name is 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID65489251
Molecular FormulaC12H12BrF3N2O3
Molecular Weight369.14 g/mol
Exact Mass368.00
IUPAC Name2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12BrF3N2O3/c1-11(2,9(19)20)18-10(21)17-8-4-6(12(14,15)16)3-7(13)5-8/h3-5H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWEFXEYSMZBAXSD-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
N-[3-bromo-5-(trifluoromethyl)phenyl]benzamide
CID 65490452
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995
2-[(6-bromonaphthalen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 81266952
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 115662372
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107576678

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid (CID 65489251) is 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is WEFXEYSMZBAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O3/c1-11(2,9(19)20)18-10(21)17-8-4-6(12(14,15)16)3-7(13)5-8/h3-5H,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid?
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 369.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65489251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).