3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid

C7H11F2NO3 — CID 114899042

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

About 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid

3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114899042) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114899042
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CC(F)F
InChIInChI=1S/C7H11F2NO3/c1-4(7(12)13)6(11)10(2)3-5(8)9/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyQNEBXJRLCFGCKS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid (CID 114899042) is 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QNEBXJRLCFGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-4(7(12)13)6(11)10(2)3-5(8)9/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
3-[2,2-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic 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-difluoroethyl(methyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).