2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid

C11H13BrFNO3 — CID 119135294

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
SMILESO=C(O)CN(CCO)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO3/c12-9-1-2-10(13)8(5-9)6-14(3-4-15)7-11(16)17/h1-2,5,15H,3-4,6-7H2,(H,16,17)
InChIKeyZJDJSMWJUGNGML-UHFFFAOYSA-N
MW306.13 g/mol
LogP1.47
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid (PubChem CID 119135294) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
PubChem CID119135294
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
SMILESO=C(O)CN(CCO)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO3/c12-9-1-2-10(13)8(5-9)6-14(3-4-15)7-11(16)17/h1-2,5,15H,3-4,6-7H2,(H,16,17)
InChIKeyZJDJSMWJUGNGML-UHFFFAOYSA-N
XLogP1.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 110932129
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 56510541
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethyl)ethanesulfonamide
CID 111439949
2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
CID 122143727
2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol
CID 56509114
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
CID 56508986
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56508597
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 146134894
2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 110932126
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid (CID 119135294) is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid is O=C(O)CN(CCO)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid?
The InChIKey is ZJDJSMWJUGNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c12-9-1-2-10(13)8(5-9)6-14(3-4-15)7-11(16)17/h1-2,5,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid?
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid has a molecular weight of 306.13 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid is sourced from PubChem (CID 119135294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).