2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid

C12H15BrFNO2 — CID 116959731

IUPAC2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-3-8(12(16)17)11(15-2)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyINGDTNMENSKXLO-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.96
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid

2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid (PubChem CID 116959731) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
PubChem CID116959731
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-3-8(12(16)17)11(15-2)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyINGDTNMENSKXLO-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953568
1-(5-bromo-2-fluorophenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 105011894
1-(5-bromo-2-fluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 105011902
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413
1-(5-bromo-2-fluorophenyl)-3-ethyl-N-methylpentan-1-amine
CID 114894764
2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302180
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid (CID 116959731) is 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid?
The InChIKey is INGDTNMENSKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-8(12(16)17)11(15-2)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid?
2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid has a molecular weight of 304.16 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).