4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine

C15H20BrF2NO — CID 170312703

IUPAC4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine
SMILESCc1c(Br)cccc1OCC(F)(F)CC1CCNCC1
InChIInChI=1S/C15H20BrF2NO/c1-11-13(16)3-2-4-14(11)20-10-15(17,18)9-12-5-7-19-8-6-12/h2-4,12,19H,5-10H2,1H3
InChIKeyHRLNVFCADLVOOE-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.16
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine

4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine (PubChem CID 170312703) has the molecular formula C15H20BrF2NO and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine
PubChem CID170312703
Molecular FormulaC15H20BrF2NO
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine
SMILESCc1c(Br)cccc1OCC(F)(F)CC1CCNCC1
InChIInChI=1S/C15H20BrF2NO/c1-11-13(16)3-2-4-14(11)20-10-15(17,18)9-12-5-7-19-8-6-12/h2-4,12,19H,5-10H2,1H3
InChIKeyHRLNVFCADLVOOE-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine (CID 170312703) is 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine is Cc1c(Br)cccc1OCC(F)(F)CC1CCNCC1.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine?
The InChIKey is HRLNVFCADLVOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NO/c1-11-13(16)3-2-4-14(11)20-10-15(17,18)9-12-5-7-19-8-6-12/h2-4,12,19H,5-10H2,1H3.
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine?
4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine has a molecular weight of 348.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)-2,2-difluoropropyl]piperidine is sourced from PubChem (CID 170312703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).