ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate

C8H15F2NO2 — CID 106486941

IUPACethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(CN)CC(F)F
InChIInChI=1S/C8H15F2NO2/c1-3-13-7(12)8(2,5-11)4-6(9)10/h6H,3-5,11H2,1-2H3
InChIKeyRCPNEJYZGPBNOC-UHFFFAOYSA-N
MW195.21 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate

ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate (PubChem CID 106486941) has the molecular formula C8H15F2NO2 and a molecular weight of 195.21 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
PubChem CID106486941
Molecular FormulaC8H15F2NO2
Molecular Weight195.21 g/mol
Exact Mass195.11
IUPAC Nameethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)(CN)CC(F)F
InChIInChI=1S/C8H15F2NO2/c1-3-13-7(12)8(2,5-11)4-6(9)10/h6H,3-5,11H2,1-2H3
InChIKeyRCPNEJYZGPBNOC-UHFFFAOYSA-N
XLogP1.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487001
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate
CID 106490303
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
ethyl 2-amino-4-(2,2-difluoroethoxy)-2-methylpentanoate
CID 82006587
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-amino-3-(2,2-difluoroethoxy)-2-methylpropanoate
CID 82005500
2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate
CID 58937694
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate (CID 106486941) is ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate is CCOC(=O)C(C)(CN)CC(F)F.
What is the InChIKey of ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate?
The InChIKey is RCPNEJYZGPBNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2/c1-3-13-7(12)8(2,5-11)4-6(9)10/h6H,3-5,11H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate?
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate has a molecular weight of 195.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate is sourced from PubChem (CID 106486941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).