2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H10BrF3N2O3 — CID 79258006

IUPAC2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNc1ccc(C(=O)N(CC(=O)O)CC(F)(F)F)cc1Br
InChIInChI=1S/C11H10BrF3N2O3/c12-7-3-6(1-2-8(7)16)10(20)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5,16H2,(H,18,19)
InChIKeyYKMCXPTXKXHERC-UHFFFAOYSA-N
MW355.11 g/mol
LogP2.12
Rot. Bonds4

About 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258006) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258006
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNc1ccc(C(=O)N(CC(=O)O)CC(F)(F)F)cc1Br
InChIInChI=1S/C11H10BrF3N2O3/c12-7-3-6(1-2-8(7)16)10(20)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5,16H2,(H,18,19)
InChIKeyYKMCXPTXKXHERC-UHFFFAOYSA-N
XLogP2.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1H-indene-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 78989699
2-[(6-chloropyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258051
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
3-amino-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55006686
3-bromo-4-fluoro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103707119
2-[(5-chlorofuran-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990162
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81322907
2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115368686
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60946492
2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430
4-bromo-3-chloro-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107492122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258006) is 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Nc1ccc(C(=O)N(CC(=O)O)CC(F)(F)F)cc1Br.
What is the InChIKey of 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YKMCXPTXKXHERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c12-7-3-6(1-2-8(7)16)10(20)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5,16H2,(H,18,19).
What are the key properties of 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 355.11 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).