2-[(2,2-difluoroacetyl)-methylamino]propanoic acid

C6H9F2NO3 — CID 103513252

IUPAC2-[(2,2-difluoroacetyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(6(11)12)9(2)5(10)4(7)8/h3-4H,1-2H3,(H,11,12)
InChIKeyQMCMXYZZFHVTCJ-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.18
Rot. Bonds3

About 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid

2-[(2,2-difluoroacetyl)-methylamino]propanoic acid (PubChem CID 103513252) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,2-difluoroacetyl)-methylamino]propanoic acid
PubChem CID103513252
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name2-[(2,2-difluoroacetyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(6(11)12)9(2)5(10)4(7)8/h3-4H,1-2H3,(H,11,12)
InChIKeyQMCMXYZZFHVTCJ-UHFFFAOYSA-N
XLogP0.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid (CID 103513252) is 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C(F)F.
What is the InChIKey of 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid?
The InChIKey is QMCMXYZZFHVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c1-3(6(11)12)9(2)5(10)4(7)8/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid?
2-[(2,2-difluoroacetyl)-methylamino]propanoic acid has a molecular weight of 181.14 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroacetyl)-methylamino]propanoic acid is sourced from PubChem (CID 103513252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).