3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid

C11H14BrFN2O2 — CID 115241706

IUPAC3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
SMILESNC(CNCc1cc(Br)ccc1F)CC(=O)O
InChIInChI=1S/C11H14BrFN2O2/c12-8-1-2-10(13)7(3-8)5-15-6-9(14)4-11(16)17/h1-3,9,15H,4-6,14H2,(H,16,17)
InChIKeyIDINMFYONFBYEG-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.48
Rot. Bonds6

About 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid

3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid (PubChem CID 115241706) has the molecular formula C11H14BrFN2O2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
PubChem CID115241706
Molecular FormulaC11H14BrFN2O2
Molecular Weight305.15 g/mol
Exact Mass304.02
IUPAC Name3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
SMILESNC(CNCc1cc(Br)ccc1F)CC(=O)O
InChIInChI=1S/C11H14BrFN2O2/c12-8-1-2-10(13)7(3-8)5-15-6-9(14)4-11(16)17/h1-3,9,15H,4-6,14H2,(H,16,17)
InChIKeyIDINMFYONFBYEG-UHFFFAOYSA-N
XLogP1.48
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106170380
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779420
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43081308

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid (CID 115241706) is 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid is NC(CNCc1cc(Br)ccc1F)CC(=O)O.
What is the InChIKey of 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid?
The InChIKey is IDINMFYONFBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2/c12-8-1-2-10(13)7(3-8)5-15-6-9(14)4-11(16)17/h1-3,9,15H,4-6,14H2,(H,16,17).
What are the key properties of 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid?
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid has a molecular weight of 305.15 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 115241706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).