ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate

C14H29F2NO2 — CID 144847329

IUPACethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
SMILESCC.CC.CCOC(=O)CCC1CCC(F)(F)CN1
InChIInChI=1S/C10H17F2NO2.2C2H6/c1-2-15-9(14)4-3-8-5-6-10(11,12)7-13-8;2*1-2/h8,13H,2-7H2,1H3;2*1-2H3
InChIKeyWBQZVYNYZDJCMR-UHFFFAOYSA-N
MW281.39 g/mol
LogP3.77
Rot. Bonds4

About ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate

ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate (PubChem CID 144847329) has the molecular formula C14H29F2NO2 and a molecular weight of 281.39 g/mol. Its IUPAC name is ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
PubChem CID144847329
Molecular FormulaC14H29F2NO2
Molecular Weight281.39 g/mol
Exact Mass281.22
IUPAC Nameethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
SMILESCC.CC.CCOC(=O)CCC1CCC(F)(F)CN1
InChIInChI=1S/C10H17F2NO2.2C2H6/c1-2-15-9(14)4-3-8-5-6-10(11,12)7-13-8;2*1-2/h8,13H,2-7H2,1H3;2*1-2H3
InChIKeyWBQZVYNYZDJCMR-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate?
The IUPAC name of ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate (CID 144847329) is ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate.
What is the SMILES notation for ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate?
The canonical SMILES for ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate is CC.CC.CCOC(=O)CCC1CCC(F)(F)CN1.
What is the InChIKey of ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate?
The InChIKey is WBQZVYNYZDJCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2.2C2H6/c1-2-15-9(14)4-3-8-5-6-10(11,12)7-13-8;2*1-2/h8,13H,2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate?
ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate has a molecular weight of 281.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate is sourced from PubChem (CID 144847329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).