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

C13H16Cl2FN — CID 114682230

IUPAC4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
SMILESCC1CN(Cc2ccc(F)cc2Cl)CCC1Cl
InChIInChI=1S/C13H16Cl2FN/c1-9-7-17(5-4-12(9)14)8-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3
InChIKeyUYMRAMQVRFDAFW-UHFFFAOYSA-N
MW276.18 g/mol
LogP3.93
Rot. Bonds2

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

4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine (PubChem CID 114682230) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
PubChem CID114682230
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
SMILESCC1CN(Cc2ccc(F)cc2Cl)CCC1Cl
InChIInChI=1S/C13H16Cl2FN/c1-9-7-17(5-4-12(9)14)8-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3
InChIKeyUYMRAMQVRFDAFW-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

1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
3-chloro-4-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
CID 114682329
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
1-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120775728
1-[(2-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041991
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
3-bromo-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620188
(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 72861837
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine?
The IUPAC name of 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine (CID 114682230) is 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine.
What is the SMILES notation for 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine?
The canonical SMILES for 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine is CC1CN(Cc2ccc(F)cc2Cl)CCC1Cl.
What is the InChIKey of 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine?
The InChIKey is UYMRAMQVRFDAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c1-9-7-17(5-4-12(9)14)8-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3.
What are the key properties of 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine?
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-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 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine is sourced from PubChem (CID 114682230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).