3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine

C14H17BrF3NO — CID 165429268

IUPAC3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESFC(F)(F)CN1CCCC(COc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO/c15-12-4-1-5-13(7-12)20-9-11-3-2-6-19(8-11)10-14(16,17)18/h1,4-5,7,11H,2-3,6,8-10H2
InChIKeyRKPXHTSBQFXVEY-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.10
Rot. Bonds4

About 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine

3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 165429268) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID165429268
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESFC(F)(F)CN1CCCC(COc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO/c15-12-4-1-5-13(7-12)20-9-11-3-2-6-19(8-11)10-14(16,17)18/h1,4-5,7,11H,2-3,6,8-10H2
InChIKeyRKPXHTSBQFXVEY-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
CID 165429338
3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenol
CID 165429389
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride
CID 165429386
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
2-[[3-[(3-hydroxyphenoxy)methyl]piperidin-1-yl]methyl]phenol
CID 58737652
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
1-pentyl-3-[(3-phenylphenoxy)methyl]piperidine
CID 54453009
(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
CID 165429240
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine (CID 165429268) is 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine is FC(F)(F)CN1CCCC(COc2cccc(Br)c2)C1.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is RKPXHTSBQFXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c15-12-4-1-5-13(7-12)20-9-11-3-2-6-19(8-11)10-14(16,17)18/h1,4-5,7,11H,2-3,6,8-10H2.
What are the key properties of 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 352.19 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 165429268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).