1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine

C20H21BrF3NO — CID 172648004

IUPAC1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCN(Cc2cc(Br)cc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C20H21BrF3NO/c21-18-10-16(13-25-8-6-17(7-9-25)20(22,23)24)11-19(12-18)26-14-15-4-2-1-3-5-15/h1-5,10-12,17H,6-9,13-14H2
InChIKeyCHRHVRXEYSHHBK-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.80
Rot. Bonds5

About 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine

1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine (PubChem CID 172648004) has the molecular formula C20H21BrF3NO and a molecular weight of 428.29 g/mol. Its IUPAC name is 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine
PubChem CID172648004
Molecular FormulaC20H21BrF3NO
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC Name1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCN(Cc2cc(Br)cc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C20H21BrF3NO/c21-18-10-16(13-25-8-6-17(7-9-25)20(22,23)24)11-19(12-18)26-14-15-4-2-1-3-5-15/h1-5,10-12,17H,6-9,13-14H2
InChIKeyCHRHVRXEYSHHBK-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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Related Compounds

1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
CID 172647999
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
diphenyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanol;oxalic acid
CID 163328691
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
CID 172648439
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 131703770
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265
1-bromo-3-fluoro-5-phenylmethoxybenzene;phenylmethanol
CID 70121150
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine (CID 172648004) is 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine is FC(F)(F)C1CCN(Cc2cc(Br)cc(OCc3ccccc3)c2)CC1.
What is the InChIKey of 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine?
The InChIKey is CHRHVRXEYSHHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3NO/c21-18-10-16(13-25-8-6-17(7-9-25)20(22,23)24)11-19(12-18)26-14-15-4-2-1-3-5-15/h1-5,10-12,17H,6-9,13-14H2.
What are the key properties of 1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine?
1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(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-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 172648004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).