1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine

C20H21BrF3NO — CID 171934410

IUPAC1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(Cc2c(Br)cccc2OCc2ccccc2)C1
InChIInChI=1S/C20H21BrF3NO/c21-18-9-4-10-19(26-14-15-6-2-1-3-7-15)17(18)13-25-11-5-8-16(12-25)20(22,23)24/h1-4,6-7,9-10,16H,5,8,11-14H2
InChIKeyODQHHGZWBDWARZ-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.80
Rot. Bonds5

About 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine

1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine (PubChem CID 171934410) has the molecular formula C20H21BrF3NO and a molecular weight of 428.29 g/mol. Its IUPAC name is 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
PubChem CID171934410
Molecular FormulaC20H21BrF3NO
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC Name1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(Cc2c(Br)cccc2OCc2ccccc2)C1
InChIInChI=1S/C20H21BrF3NO/c21-18-9-4-10-19(26-14-15-6-2-1-3-7-15)17(18)13-25-11-5-8-16(12-25)20(22,23)24/h1-4,6-7,9-10,16H,5,8,11-14H2
InChIKeyODQHHGZWBDWARZ-UHFFFAOYSA-N
XLogP5.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.80
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]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine (CID 171934410) is 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine is FC(F)(F)C1CCCN(Cc2c(Br)cccc2OCc2ccccc2)C1.
What is the InChIKey of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is ODQHHGZWBDWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3NO/c21-18-9-4-10-19(26-14-15-6-2-1-3-7-15)17(18)13-25-11-5-8-16(12-25)20(22,23)24/h1-4,6-7,9-10,16H,5,8,11-14H2.
What are the key properties of 1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine?
1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 428.29 g/mol, XLogP of 5.80, 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]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 171934410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).