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

C19H26BrF2NO3 — CID 170312782

IUPACethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC(F)(F)COc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-3-25-18(24)12-23-9-7-15(8-10-23)11-19(21,22)13-26-17-6-4-5-16(20)14(17)2/h4-6,15H,3,7-13H2,1-2H3
InChIKeyTVGKSJDQUUSJFZ-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.44
Rot. Bonds8

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

ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate (PubChem CID 170312782) 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)-2,2-difluoropropyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate
PubChem CID170312782
Molecular FormulaC19H26BrF2NO3
Molecular Weight434.32 g/mol
Exact Mass433.11
IUPAC Nameethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC(F)(F)COc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-3-25-18(24)12-23-9-7-15(8-10-23)11-19(21,22)13-26-17-6-4-5-16(20)14(17)2/h4-6,15H,3,7-13H2,1-2H3
InChIKeyTVGKSJDQUUSJFZ-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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Related Compounds

Ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
CID 21019911
Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 117913974
Methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
CID 121418354
(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine
CID 129049620
Tert-butyl 4-[3-bromo-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 135387511
Tert-butyl 4-[3-(methylidene-lambda3-bromanyl)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 142482940
4-[4-Bromo-2-(2,2-difluoroethoxy)phenyl]-1-methylpiperidine
CID 167220074
4-[3-(3-Bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine
CID 170312703
2-[4-[3-(3-Bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid
CID 170312739
(4R)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine
CID 170312769
4-[3-(3-Bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine
CID 170312771
tert-butyl (4R)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate
CID 170312862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate (CID 170312782) is ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CC(F)(F)COc2cccc(Br)c2C)CC1.
What is the InChIKey of ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate?
The InChIKey is TVGKSJDQUUSJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO3/c1-3-25-18(24)12-23-9-7-15(8-10-23)11-19(21,22)13-26-17-6-4-5-16(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)-2,2-difluoropropyl]piperidin-1-yl]acetate?
ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-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)-2,2-difluoropropyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170312782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).