4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine

C13H16BrF2NO — CID 167530103

IUPAC4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine
SMILESFC(F)c1cccc(OCC2CCNCC2)c1Br
InChIInChI=1S/C13H16BrF2NO/c14-12-10(13(15)16)2-1-3-11(12)18-8-9-4-6-17-7-5-9/h1-3,9,13,17H,4-8H2
InChIKeyDLLPGRVQHODGRM-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.77
Rot. Bonds4

About 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine

4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine (PubChem CID 167530103) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine
PubChem CID167530103
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine
SMILESFC(F)c1cccc(OCC2CCNCC2)c1Br
InChIInChI=1S/C13H16BrF2NO/c14-12-10(13(15)16)2-1-3-11(12)18-8-9-4-6-17-7-5-9/h1-3,9,13,17H,4-8H2
InChIKeyDLLPGRVQHODGRM-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171373950
4-bromo-1-(cyclopropylmethoxy)-2-(difluoromethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine (CID 167530103) is 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine is FC(F)c1cccc(OCC2CCNCC2)c1Br.
What is the InChIKey of 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is DLLPGRVQHODGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c14-12-10(13(15)16)2-1-3-11(12)18-8-9-4-6-17-7-5-9/h1-3,9,13,17H,4-8H2.
What are the key properties of 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine?
4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 320.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-3-(difluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 167530103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).