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

C12H15F2NO2 — CID 62197976

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

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

3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 62197976) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID62197976
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H15F2NO2/c1-8(12(16)17)6-15(2)7-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyRPVBPGIRHGDZEE-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 115241759
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
2-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252142
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
[(2,4-difluorophenyl)methyl-methylamino]methanol
CID 115229150
3-N-[(2,4-difluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119850
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
1-cyclopropyl-2-[(2,4-difluorophenyl)methyl-methylamino]ethanol
CID 111977227

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 62197976) is 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RPVBPGIRHGDZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8(12(16)17)6-15(2)7-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.12, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62197976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).