ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate

C19H26BrF2NO3 — CID 170312927

IUPACethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C(F)(F)CCOc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-3-25-18(24)13-23-10-7-15(8-11-23)19(21,22)9-12-26-17-6-4-5-16(20)14(17)2/h4-6,15H,3,7-13H2,1-2H3
InChIKeyIQMYGTPWVZDIIX-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate

ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate (PubChem CID 170312927) has the molecular formula C19H26BrF2NO3 and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate
PubChem CID170312927
Molecular FormulaC19H26BrF2NO3
Molecular Weight434.32 g/mol
Exact Mass433.11
IUPAC Nameethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C(F)(F)CCOc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-3-25-18(24)13-23-10-7-15(8-11-23)19(21,22)9-12-26-17-6-4-5-16(20)14(17)2/h4-6,15H,3,7-13H2,1-2H3
InChIKeyIQMYGTPWVZDIIX-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate (CID 170312927) is ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(C(F)(F)CCOc2cccc(Br)c2C)CC1.
What is the InChIKey of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate?
The InChIKey is IQMYGTPWVZDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO3/c1-3-25-18(24)13-23-10-7-15(8-11-23)19(21,22)9-12-26-17-6-4-5-16(20)14(17)2/h4-6,15H,3,7-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate?
ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate has a molecular weight of 434.32 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170312927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).