1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine

C16H20BrF2NO3 — CID 56500683

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine
SMILESFC(F)Oc1ccc(Br)cc1CN1CCCCC1C1OCCO1
InChIInChI=1S/C16H20BrF2NO3/c17-12-4-5-14(23-16(18)19)11(9-12)10-20-6-2-1-3-13(20)15-21-7-8-22-15/h4-5,9,13,15-16H,1-3,6-8,10H2
InChIKeyLZCQYCPGZPMXPZ-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.78
Rot. Bonds5

About 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine (PubChem CID 56500683) has the molecular formula C16H20BrF2NO3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine
PubChem CID56500683
Molecular FormulaC16H20BrF2NO3
Molecular Weight392.24 g/mol
Exact Mass391.06
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine
SMILESFC(F)Oc1ccc(Br)cc1CN1CCCCC1C1OCCO1
InChIInChI=1S/C16H20BrF2NO3/c17-12-4-5-14(23-16(18)19)11(9-12)10-20-6-2-1-3-13(20)15-21-7-8-22-15/h4-5,9,13,15-16H,1-3,6-8,10H2
InChIKeyLZCQYCPGZPMXPZ-UHFFFAOYSA-N
XLogP3.78
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine (CID 56500683) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine is FC(F)Oc1ccc(Br)cc1CN1CCCCC1C1OCCO1.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine?
The InChIKey is LZCQYCPGZPMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO3/c17-12-4-5-14(23-16(18)19)11(9-12)10-20-6-2-1-3-13(20)15-21-7-8-22-15/h4-5,9,13,15-16H,1-3,6-8,10H2.
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine has a molecular weight of 392.24 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxolan-2-yl)piperidine is sourced from PubChem (CID 56500683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).