4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid

C11H10BrF3N2O3 — CID 79261272

IUPAC4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCC(F)(F)F)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H10BrF3N2O3/c12-6-1-2-7(10(19)20)8(3-6)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20)
InChIKeyNSBARUUKGISSPZ-UHFFFAOYSA-N
MW355.11 g/mol
LogP2.24
Rot. Bonds5

About 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid

4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid (PubChem CID 79261272) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
PubChem CID79261272
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCC(F)(F)F)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H10BrF3N2O3/c12-6-1-2-7(10(19)20)8(3-6)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20)
InChIKeyNSBARUUKGISSPZ-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957842
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
3-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261010
N-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 28595976
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79260480
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid (CID 79261272) is 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid is O=C(CNCC(F)(F)F)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
The InChIKey is NSBARUUKGISSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c12-6-1-2-7(10(19)20)8(3-6)17-9(18)4-16-5-11(13,14)15/h1-3,16H,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid?
4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid has a molecular weight of 355.11 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79261272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).