benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate

C13H17F2NO2 — CID 106484104

IUPACbenzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
SMILESCC(CNCC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-10(7-16-8-12(14)15)13(17)18-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3
InChIKeyMXFQZWRLIRBJJN-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.22
Rot. Bonds7

About benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate

benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate (PubChem CID 106484104) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
PubChem CID106484104
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namebenzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
SMILESCC(CNCC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-10(7-16-8-12(14)15)13(17)18-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3
InChIKeyMXFQZWRLIRBJJN-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate?
The IUPAC name of benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate (CID 106484104) is benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate is CC(CNCC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate?
The InChIKey is MXFQZWRLIRBJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-10(7-16-8-12(14)15)13(17)18-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3.
What are the key properties of benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate?
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate has a molecular weight of 257.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate is sourced from PubChem (CID 106484104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).