4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

C16H21F2NO — CID 72897669

IUPAC4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
SMILESFC1(F)CCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C16H21F2NO/c17-16(18)6-8-19(9-7-16)12-13-5-10-20-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2
InChIKeyZIRNFGZRKHOESK-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.36
Rot. Bonds2

About 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine (PubChem CID 72897669) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine.

Molecular Properties

Compound Name4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
PubChem CID72897669
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
SMILESFC1(F)CCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C16H21F2NO/c17-16(18)6-8-19(9-7-16)12-13-5-10-20-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2
InChIKeyZIRNFGZRKHOESK-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine?
The IUPAC name of 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine (CID 72897669) is 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine.
What is the SMILES notation for 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine?
The canonical SMILES for 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine is FC1(F)CCN(CC2CCOc3ccccc3C2)CC1.
What is the InChIKey of 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine?
The InChIKey is ZIRNFGZRKHOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-16(18)6-8-19(9-7-16)12-13-5-10-20-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2.
What are the key properties of 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine?
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine has a molecular weight of 281.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine is sourced from PubChem (CID 72897669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).