3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine

C13H16Br2FN — CID 102960545

IUPAC3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cccc(F)c2Br)CC1Br
InChIInChI=1S/C13H16Br2FN/c1-9-5-6-17(8-11(9)14)7-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3
InChIKeyBFJZYEXDPBBBOT-UHFFFAOYSA-N
MW365.08 g/mol
LogP4.19
Rot. Bonds2

About 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine

3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine (PubChem CID 102960545) has the molecular formula C13H16Br2FN and a molecular weight of 365.08 g/mol. Its IUPAC name is 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
PubChem CID102960545
Molecular FormulaC13H16Br2FN
Molecular Weight365.08 g/mol
Exact Mass362.96
IUPAC Name3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cccc(F)c2Br)CC1Br
InChIInChI=1S/C13H16Br2FN/c1-9-5-6-17(8-11(9)14)7-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3
InChIKeyBFJZYEXDPBBBOT-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.08
LogP ≤ 54.19
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-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918814
3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
CID 102960502
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
2-[(3-bromo-4-methylpiperidin-1-yl)methyl]pyridine
CID 102960286
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389
3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
CID 102960670
1-[(2-chloro-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 112652863
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836422
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine?
The IUPAC name of 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine (CID 102960545) is 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine is CC1CCN(Cc2cccc(F)c2Br)CC1Br.
What is the InChIKey of 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine?
The InChIKey is BFJZYEXDPBBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FN/c1-9-5-6-17(8-11(9)14)7-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine?
3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine has a molecular weight of 365.08 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 102960545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).