ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate

C10H17F2NO4 — CID 107478969

IUPACethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H17F2NO4/c1-2-17-10(16)4-3-9(15)13(5-6-14)7-8(11)12/h8,14H,2-7H2,1H3
InChIKeyPEXALLNCVBYEEQ-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.42
Rot. Bonds8

About ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate

ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate (PubChem CID 107478969) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate
PubChem CID107478969
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Nameethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H17F2NO4/c1-2-17-10(16)4-3-9(15)13(5-6-14)7-8(11)12/h8,14H,2-7H2,1H3
InChIKeyPEXALLNCVBYEEQ-UHFFFAOYSA-N
XLogP0.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate (CID 107478969) is ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCO)CC(F)F.
What is the InChIKey of ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate?
The InChIKey is PEXALLNCVBYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-2-17-10(16)4-3-9(15)13(5-6-14)7-8(11)12/h8,14H,2-7H2,1H3.
What are the key properties of ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate?
ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate has a molecular weight of 253.24 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 107478969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).