1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine

C19H20BrF2NO — CID 171934418

IUPAC1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
SMILESFC1(F)CCN(Cc2c(Br)cccc2OCc2ccccc2)CC1
InChIInChI=1S/C19H20BrF2NO/c20-17-7-4-8-18(24-14-15-5-2-1-3-6-15)16(17)13-23-11-9-19(21,22)10-12-23/h1-8H,9-14H2
InChIKeyQKKNHGRDFDEKQM-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.26
Rot. Bonds5

About 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine

1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine (PubChem CID 171934418) has the molecular formula C19H20BrF2NO and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
PubChem CID171934418
Molecular FormulaC19H20BrF2NO
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
SMILESFC1(F)CCN(Cc2c(Br)cccc2OCc2ccccc2)CC1
InChIInChI=1S/C19H20BrF2NO/c20-17-7-4-8-18(24-14-15-5-2-1-3-6-15)16(17)13-23-11-9-19(21,22)10-12-23/h1-8H,9-14H2
InChIKeyQKKNHGRDFDEKQM-UHFFFAOYSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine?
The IUPAC name of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine (CID 171934418) is 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine is FC1(F)CCN(Cc2c(Br)cccc2OCc2ccccc2)CC1.
What is the InChIKey of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine?
The InChIKey is QKKNHGRDFDEKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2NO/c20-17-7-4-8-18(24-14-15-5-2-1-3-6-15)16(17)13-23-11-9-19(21,22)10-12-23/h1-8H,9-14H2.
What are the key properties of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine?
1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine has a molecular weight of 396.28 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine is sourced from PubChem (CID 171934418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).