3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

C13H17BrFNO2 — CID 55122575

IUPAC3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)cc1Br)CC(C)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-16(7-9(2)13(17)18)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyKRWXUDPNQVTANJ-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.13
Rot. Bonds6

About 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 55122575) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID55122575
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)cc1Br)CC(C)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-16(7-9(2)13(17)18)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyKRWXUDPNQVTANJ-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
CID 54988566
3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 114077318
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 102845028
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65062098
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
CID 54992940
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 55122575) is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccc(F)cc1Br)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is KRWXUDPNQVTANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-16(7-9(2)13(17)18)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55122575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).