3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid

C9H9F2NO2 — CID 165461972

IUPAC3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid
SMILESC#CCN(CC#C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H9F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1-2H,5-7H2,(H,13,14)
InChIKeyIWXHYLIEPVGJTL-UHFFFAOYSA-N
MW201.17 g/mol
LogP0.27
Rot. Bonds5

About 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid

3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid (PubChem CID 165461972) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid
PubChem CID165461972
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid
SMILESC#CCN(CC#C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H9F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1-2H,5-7H2,(H,13,14)
InChIKeyIWXHYLIEPVGJTL-UHFFFAOYSA-N
XLogP0.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic 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-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid (CID 165461972) is 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid is C#CCN(CC#C)CC(F)(F)C(=O)O.
What is the InChIKey of 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid?
The InChIKey is IWXHYLIEPVGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1-2H,5-7H2,(H,13,14).
What are the key properties of 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid?
3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid has a molecular weight of 201.17 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-ynyl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165461972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).