2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid

C13H15BrFNO3 — CID 62817323

IUPAC2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyLQQHHKIWFINEEZ-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.91
Rot. Bonds4

About 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid

2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62817323) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62817323
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyLQQHHKIWFINEEZ-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 79721598
2-[ethyl-(2-fluoro-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 102881941
2-[(2-bromo-5-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62825454
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
CID 62818415
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817330
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62820301
2-[(2,6-difluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55123816
4-bromo-N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 60740683
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 116527347
4-bromo-N-cyclohexyl-N-ethyl-2-fluorobenzamide
CID 24693418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 62817323) is 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1ccc(Br)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is LQQHHKIWFINEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).