3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid

C9H15F2NO2 — CID 165462205

IUPAC3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid
SMILESC=C(C)CN(CC)CC(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-4-12(5-7(2)3)6-9(10,11)8(13)14/h2,4-6H2,1,3H3,(H,13,14)
InChIKeyAKVADOFGZPTGSX-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.60
Rot. Bonds6

About 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid

3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid (PubChem CID 165462205) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid
PubChem CID165462205
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid
SMILESC=C(C)CN(CC)CC(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-4-12(5-7(2)3)6-9(10,11)8(13)14/h2,4-6H2,1,3H3,(H,13,14)
InChIKeyAKVADOFGZPTGSX-UHFFFAOYSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.60
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-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid (CID 165462205) is 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid is C=C(C)CN(CC)CC(F)(F)C(=O)O.
What is the InChIKey of 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid?
The InChIKey is AKVADOFGZPTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-4-12(5-7(2)3)6-9(10,11)8(13)14/h2,4-6H2,1,3H3,(H,13,14).
What are the key properties of 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid?
3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylprop-2-enyl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165462205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).