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

C13H16Cl2FN — CID 107887652

IUPAC3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2ccc(Cl)c(F)c2)CC1Cl
InChIInChI=1S/C13H16Cl2FN/c1-9-4-5-17(8-12(9)15)7-10-2-3-11(14)13(16)6-10/h2-3,6,9,12H,4-5,7-8H2,1H3
InChIKeyHJRJZHVZTGJYCK-UHFFFAOYSA-N
MW276.18 g/mol
LogP3.93
Rot. Bonds2

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

3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine (PubChem CID 107887652) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
PubChem CID107887652
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2ccc(Cl)c(F)c2)CC1Cl
InChIInChI=1S/C13H16Cl2FN/c1-9-4-5-17(8-12(9)15)7-10-2-3-11(14)13(16)6-10/h2-3,6,9,12H,4-5,7-8H2,1H3
InChIKeyHJRJZHVZTGJYCK-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 53.93
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
3-chloro-4-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 102960231
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
5-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95846034
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 75439395
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
CID 102960125
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-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879309
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine?
The IUPAC name of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine (CID 107887652) is 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine is CC1CCN(Cc2ccc(Cl)c(F)c2)CC1Cl.
What is the InChIKey of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine?
The InChIKey is HJRJZHVZTGJYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c1-9-4-5-17(8-12(9)15)7-10-2-3-11(14)13(16)6-10/h2-3,6,9,12H,4-5,7-8H2,1H3.
What are the key properties of 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine?
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine has a molecular weight of 276.18 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 107887652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).