2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

C13H17BrFNO2 — CID 62820301

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)7-11(9)15/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyKAABHIAFDRJHTF-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.27
Rot. Bonds5

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

2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62820301) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID62820301
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)7-11(9)15/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyKAABHIAFDRJHTF-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 62820301) is 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccc(Br)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is KAABHIAFDRJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)7-11(9)15/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).