1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine

C13H14Br2F3N — CID 114062558

IUPAC1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CBr)cc2Br)C1
InChIInChI=1S/C13H14Br2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLTYCNRWLEZAFMI-UHFFFAOYSA-N
MW401.06 g/mol
LogP5.12
Rot. Bonds2

About 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine

1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine (PubChem CID 114062558) has the molecular formula C13H14Br2F3N and a molecular weight of 401.06 g/mol. Its IUPAC name is 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
PubChem CID114062558
Molecular FormulaC13H14Br2F3N
Molecular Weight401.06 g/mol
Exact Mass398.94
IUPAC Name1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CBr)cc2Br)C1
InChIInChI=1S/C13H14Br2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLTYCNRWLEZAFMI-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.06
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
CID 107084203
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 81152506
1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
CID 114062528
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114062328
N-[[5-(trifluoromethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 169490369
6-bromo-3-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 168665680
1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114060559
5-cyclohexyl-2-[3-(trifluoromethyl)piperidin-1-yl]aniline
CID 169488631
1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 114062586
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 170453833

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine (CID 114062558) is 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine is FC(F)(F)C1CCCN(c2ccc(CBr)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine?
The InChIKey is LTYCNRWLEZAFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine?
1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine has a molecular weight of 401.06 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 114062558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).