methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate

C16H19BrF3NO3 — CID 170855029

IUPACmethyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C16H19BrF3NO3/c1-23-15(22)11-4-6-21(7-5-11)8-9-24-14-10-12(16(18,19)20)2-3-13(14)17/h2-3,10-11H,4-9H2,1H3
InChIKeyHCOAOWLQOUZUGN-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.73
Rot. Bonds5

About methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate

methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate (PubChem CID 170855029) has the molecular formula C16H19BrF3NO3 and a molecular weight of 410.23 g/mol. Its IUPAC name is methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
PubChem CID170855029
Molecular FormulaC16H19BrF3NO3
Molecular Weight410.23 g/mol
Exact Mass409.05
IUPAC Namemethyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C16H19BrF3NO3/c1-23-15(22)11-4-6-21(7-5-11)8-9-24-14-10-12(16(18,19)20)2-3-13(14)17/h2-3,10-11H,4-9H2,1H3
InChIKeyHCOAOWLQOUZUGN-UHFFFAOYSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate
CID 6461359
Ethyl 2-[[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]acetate
CID 21019911
1-[1-[2-Bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine
CID 67550700
Tert-butyl 2-[(4-bromo-3-methoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetate
CID 117992659
Methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
CID 121418354
Tert-butyl 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 135387574
[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 146380602
Butyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate
CID 153735408
tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate
CID 155620819
Tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate
CID 158089937
Ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidin-1-yl]acetate
CID 170312782
Ethyl 2-[4-[3-(3-bromo-2-methylphenoxy)-1,1-difluoropropyl]piperidin-1-yl]acetate
CID 170312927

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate (CID 170855029) is methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The InChIKey is HCOAOWLQOUZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3NO3/c1-23-15(22)11-4-6-21(7-5-11)8-9-24-14-10-12(16(18,19)20)2-3-13(14)17/h2-3,10-11H,4-9H2,1H3.
What are the key properties of methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate has a molecular weight of 410.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 170855029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).