1,1-difluoroethyl 5-amino-4-oxopentanoate

C7H11F2NO3 — CID 144564196

IUPAC1,1-difluoroethyl 5-amino-4-oxopentanoate
SMILESCC(F)(F)OC(=O)CCC(=O)CN
InChIInChI=1S/C7H11F2NO3/c1-7(8,9)13-6(12)3-2-5(11)4-10/h2-4,10H2,1H3
InChIKeyGIPSSBQFFVYELX-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.45
Rot. Bonds5

About 1,1-difluoroethyl 5-amino-4-oxopentanoate

1,1-difluoroethyl 5-amino-4-oxopentanoate (PubChem CID 144564196) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 1,1-difluoroethyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Name1,1-difluoroethyl 5-amino-4-oxopentanoate
PubChem CID144564196
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name1,1-difluoroethyl 5-amino-4-oxopentanoate
SMILESCC(F)(F)OC(=O)CCC(=O)CN
InChIInChI=1S/C7H11F2NO3/c1-7(8,9)13-6(12)3-2-5(11)4-10/h2-4,10H2,1H3
InChIKeyGIPSSBQFFVYELX-UHFFFAOYSA-N
XLogP0.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl 5-amino-4-oxopentanoate?
The IUPAC name of 1,1-difluoroethyl 5-amino-4-oxopentanoate (CID 144564196) is 1,1-difluoroethyl 5-amino-4-oxopentanoate.
What is the SMILES notation for 1,1-difluoroethyl 5-amino-4-oxopentanoate?
The canonical SMILES for 1,1-difluoroethyl 5-amino-4-oxopentanoate is CC(F)(F)OC(=O)CCC(=O)CN.
What is the InChIKey of 1,1-difluoroethyl 5-amino-4-oxopentanoate?
The InChIKey is GIPSSBQFFVYELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-7(8,9)13-6(12)3-2-5(11)4-10/h2-4,10H2,1H3.
What are the key properties of 1,1-difluoroethyl 5-amino-4-oxopentanoate?
1,1-difluoroethyl 5-amino-4-oxopentanoate has a molecular weight of 195.16 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 144564196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).