1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine

C13H16BrClFN — CID 102959990

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
SMILESCC1CCN(Cc2cc(F)cc(Br)c2)CC1Cl
InChIInChI=1S/C13H16BrClFN/c1-9-2-3-17(8-13(9)15)7-10-4-11(14)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySPHMLRQDMHWMRB-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.04
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine

1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine (PubChem CID 102959990) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
PubChem CID102959990
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
SMILESCC1CCN(Cc2cc(F)cc(Br)c2)CC1Cl
InChIInChI=1S/C13H16BrClFN/c1-9-2-3-17(8-13(9)15)7-10-4-11(14)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeySPHMLRQDMHWMRB-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.04
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

3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
CID 102960013
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706473
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
CID 79701979
3-chloro-4-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 102960231
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine (CID 102959990) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine is CC1CCN(Cc2cc(F)cc(Br)c2)CC1Cl.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine?
The InChIKey is SPHMLRQDMHWMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c1-9-2-3-17(8-13(9)15)7-10-4-11(14)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine?
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine has a molecular weight of 320.63 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine is sourced from PubChem (CID 102959990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).