3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine

C14H17BrF3NO2 — CID 102714818

IUPAC3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
SMILESFC(F)(F)Oc1ccc(OCCC2CCCNC2)cc1Br
InChIInChI=1S/C14H17BrF3NO2/c15-12-8-11(3-4-13(12)21-14(16,17)18)20-7-5-10-2-1-6-19-9-10/h3-4,8,10,19H,1-2,5-7,9H2
InChIKeyTUAJWYPBWUBJNT-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.12
Rot. Bonds5

About 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine

3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine (PubChem CID 102714818) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
PubChem CID102714818
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
SMILESFC(F)(F)Oc1ccc(OCCC2CCCNC2)cc1Br
InChIInChI=1S/C14H17BrF3NO2/c15-12-8-11(3-4-13(12)21-14(16,17)18)20-7-5-10-2-1-6-19-9-10/h3-4,8,10,19H,1-2,5-7,9H2
InChIKeyTUAJWYPBWUBJNT-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 56830445
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
(3R)-3-[2-(3-tert-butylphenoxy)ethyl]piperidine
CID 86321202
3-[2-(3-chlorophenoxy)ethyl]piperidine
CID 22309129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine?
The IUPAC name of 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine (CID 102714818) is 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine.
What is the SMILES notation for 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine?
The canonical SMILES for 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine is FC(F)(F)Oc1ccc(OCCC2CCCNC2)cc1Br.
What is the InChIKey of 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine?
The InChIKey is TUAJWYPBWUBJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c15-12-8-11(3-4-13(12)21-14(16,17)18)20-7-5-10-2-1-6-19-9-10/h3-4,8,10,19H,1-2,5-7,9H2.
What are the key properties of 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine?
3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine has a molecular weight of 368.19 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine is sourced from PubChem (CID 102714818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).