3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid

C8H13F2NO2 — CID 165462208

IUPAC3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid
SMILESC=CCCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-3-4-5-11(2)6-8(9,10)7(12)13/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeySPNHIURHGCHBMD-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.21
Rot. Bonds6

About 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid

3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid (PubChem CID 165462208) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid
PubChem CID165462208
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid
SMILESC=CCCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-3-4-5-11(2)6-8(9,10)7(12)13/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeySPNHIURHGCHBMD-UHFFFAOYSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid (CID 165462208) is 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid is C=CCCN(C)CC(F)(F)C(=O)O.
What is the InChIKey of 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid?
The InChIKey is SPNHIURHGCHBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-3-4-5-11(2)6-8(9,10)7(12)13/h3H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid?
3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid has a molecular weight of 193.19 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-enyl(methyl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165462208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).