3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C12H14BrFN2O3 — CID 107628841

IUPAC3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,10(17)18)6-15-11(19)16-9-5-7(14)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySATPVHJXZOXADH-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.82
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 107628841) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID107628841
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,10(17)18)6-15-11(19)16-9-5-7(14)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySATPVHJXZOXADH-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
N-(2-bromo-5-fluorophenyl)-2,2-difluoropropanamide
CID 130674064
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428951
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
N-(2-bromo-5-fluorophenyl)-2-methyl-2-(methylamino)propanamide
CID 107625596
2-(aminomethyl)-N-(2-bromo-5-fluorophenyl)-4,4-dimethylpentanamide
CID 107625734
1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
2-acetamido-N-(2-bromo-5-fluorophenyl)acetamide
CID 103753391

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 107628841) is 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)Nc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is SATPVHJXZOXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-12(2,10(17)18)6-15-11(19)16-9-5-7(14)3-4-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).