3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid

C13H17BrFNO3 — CID 146134894

IUPAC3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)ccc1F)CC(C)(O)C(=O)O
InChIInChI=1S/C13H17BrFNO3/c1-3-16(8-13(2,19)12(17)18)7-9-6-10(14)4-5-11(9)15/h4-6,19H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHLCPTCVMKAARLS-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.25
Rot. Bonds6

About 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid

3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 146134894) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID146134894
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)ccc1F)CC(C)(O)C(=O)O
InChIInChI=1S/C13H17BrFNO3/c1-3-16(8-13(2,19)12(17)18)7-9-6-10(14)4-5-11(9)15/h4-6,19H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHLCPTCVMKAARLS-UHFFFAOYSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62820301
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)-3-methylpentan-2-one
CID 79063310
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660769
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148148
3-[(5-bromo-2-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071383
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 120591123
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
5-bromo-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381321

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid (CID 146134894) is 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid is CCN(Cc1cc(Br)ccc1F)CC(C)(O)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HLCPTCVMKAARLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-3-16(8-13(2,19)12(17)18)7-9-6-10(14)4-5-11(9)15/h4-6,19H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 334.19 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 146134894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).