1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine

C13H15BrF3N — CID 58734156

IUPAC1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1ccc(Br)c(CN2CCCCC2)c1
InChIInChI=1S/C13H15BrF3N/c14-12-5-4-11(13(15,16)17)8-10(12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2
InChIKeyKFNWEIPOFYZEMJ-UHFFFAOYSA-N
MW322.17 g/mol
LogP4.45
Rot. Bonds2

About 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine

1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 58734156) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID58734156
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1ccc(Br)c(CN2CCCCC2)c1
InChIInChI=1S/C13H15BrF3N/c14-12-5-4-11(13(15,16)17)8-10(12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2
InChIKeyKFNWEIPOFYZEMJ-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine (CID 58734156) is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine is FC(F)(F)c1ccc(Br)c(CN2CCCCC2)c1.
What is the InChIKey of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is KFNWEIPOFYZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c14-12-5-4-11(13(15,16)17)8-10(12)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine?
1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 322.17 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 58734156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).