ethyl 2-amino-4,4-difluoro-2-methylbutanoate

C7H13F2NO2 — CID 105439210

IUPACethyl 2-amino-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CC(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-12-6(11)7(2,10)4-5(8)9/h5H,3-4,10H2,1-2H3
InChIKeyALKRPIQIMIHAQU-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.92
Rot. Bonds4

About ethyl 2-amino-4,4-difluoro-2-methylbutanoate

ethyl 2-amino-4,4-difluoro-2-methylbutanoate (PubChem CID 105439210) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is ethyl 2-amino-4,4-difluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4,4-difluoro-2-methylbutanoate
PubChem CID105439210
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Nameethyl 2-amino-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CC(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-12-6(11)7(2,10)4-5(8)9/h5H,3-4,10H2,1-2H3
InChIKeyALKRPIQIMIHAQU-UHFFFAOYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-amino-4,4-difluoro-2-methylbutanoate 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 ethyl 2-amino-4,4-difluoro-2-methylbutanoate?
The IUPAC name of ethyl 2-amino-4,4-difluoro-2-methylbutanoate (CID 105439210) is ethyl 2-amino-4,4-difluoro-2-methylbutanoate.
What is the SMILES notation for ethyl 2-amino-4,4-difluoro-2-methylbutanoate?
The canonical SMILES for ethyl 2-amino-4,4-difluoro-2-methylbutanoate is CCOC(=O)C(C)(N)CC(F)F.
What is the InChIKey of ethyl 2-amino-4,4-difluoro-2-methylbutanoate?
The InChIKey is ALKRPIQIMIHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-3-12-6(11)7(2,10)4-5(8)9/h5H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-amino-4,4-difluoro-2-methylbutanoate?
ethyl 2-amino-4,4-difluoro-2-methylbutanoate has a molecular weight of 181.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,4-difluoro-2-methylbutanoate is sourced from PubChem (CID 105439210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).