3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid

C7H11F2NO3 — CID 103513235

IUPAC3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-4(7(12)13)3-10(2)6(11)5(8)9/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyBNVSCZYQXQNUNC-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.43
Rot. Bonds4

About 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid

3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid (PubChem CID 103513235) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid
PubChem CID103513235
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-4(7(12)13)3-10(2)6(11)5(8)9/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyBNVSCZYQXQNUNC-UHFFFAOYSA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-methylacetamido)propanoic acid
CID 541580
1-Acetylazetidine-3-carboxylic acid
CID 13374357
1-(2,2,2-Trifluoroacetyl)-3-azetidinecarboxylic acid
CID 21076132
3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid
CID 16217701
2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
2-(Acetamidomethyl)-3,3-difluoropropanoic acid
CID 54203643
3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
2-[(Dimethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 80996003
(2S)-2-methyl-3-(trifluoroacetamido)propanoic acid
CID 88707297
3-[Methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 88796407

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid (CID 103513235) is 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C(F)F)C(=O)O.
What is the InChIKey of 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is BNVSCZYQXQNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-4(7(12)13)3-10(2)6(11)5(8)9/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid?
3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 195.16 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroacetyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 103513235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).