1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile

C15H16BrF3N2O2 — CID 171115466

IUPAC1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H16BrF3N2O2/c16-13-2-1-12(23-15(17,18)19)9-14(13)22-8-7-21-5-3-11(10-20)4-6-21/h1-2,9,11H,3-8H2
InChIKeyHCGBHTYYXRGYIV-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile

1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile (PubChem CID 171115466) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
PubChem CID171115466
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H16BrF3N2O2/c16-13-2-1-12(23-15(17,18)19)9-14(13)22-8-7-21-5-3-11(10-20)4-6-21/h1-2,9,11H,3-8H2
InChIKeyHCGBHTYYXRGYIV-UHFFFAOYSA-N
XLogP3.96
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
CID 171115474
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
1-[2-(3,4-dichlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39420280
1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359835
1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39382567
1-[2-(2,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359832
1-[2-(2-chlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39364417
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
1-[2-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile (CID 171115466) is 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile is N#CC1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile?
The InChIKey is HCGBHTYYXRGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c16-13-2-1-12(23-15(17,18)19)9-14(13)22-8-7-21-5-3-11(10-20)4-6-21/h1-2,9,11H,3-8H2.
What are the key properties of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile?
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile has a molecular weight of 393.20 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 171115466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).