3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid

C12H15F2NO2 — CID 117042209

IUPAC3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-8(5-12(16)17)15(2)7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyQLTUZPBUMAUVII-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.26
Rot. Bonds5

About 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid

3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 117042209) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
PubChem CID117042209
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-8(5-12(16)17)15(2)7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyQLTUZPBUMAUVII-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 115241759
3-(2,4-difluoro-N-methylanilino)butanoic acid
CID 82115485
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
N-benzhydryl-2-[(2,4-difluorophenyl)methyl-methylamino]propanamide
CID 55542481
3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 55049729
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
2-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 107904260
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)-N-methylbutanamide
CID 62837784

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid (CID 117042209) is 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid is CC(CC(=O)O)N(C)Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is QLTUZPBUMAUVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8(5-12(16)17)15(2)7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 117042209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).