2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid

C11H10BrF3N2O3 — CID 115296752

IUPAC2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H10BrF3N2O3/c1-17(5-11(13,14)15)10(20)16-6-2-3-8(12)7(4-6)9(18)19/h2-4H,5H2,1H3,(H,16,20)(H,18,19)
InChIKeyKHIDXRAUECYQFU-UHFFFAOYSA-N
MW355.11 g/mol
LogP3.17
Rot. Bonds3

About 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid

2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid (PubChem CID 115296752) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
PubChem CID115296752
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H10BrF3N2O3/c1-17(5-11(13,14)15)10(20)16-6-2-3-8(12)7(4-6)9(18)19/h2-4H,5H2,1H3,(H,16,20)(H,18,19)
InChIKeyKHIDXRAUECYQFU-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
CID 115296982
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid (CID 115296752) is 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid is CN(CC(F)(F)F)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The InChIKey is KHIDXRAUECYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c1-17(5-11(13,14)15)10(20)16-6-2-3-8(12)7(4-6)9(18)19/h2-4H,5H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid has a molecular weight of 355.11 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).