1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine

C14H19ClFNO — CID 106587689

IUPAC1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2F)C1
InChIInChI=1S/C14H19ClFNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-15)7-13(14)16/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyJKFDXYXKDOYQHX-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine

1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine (PubChem CID 106587689) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
PubChem CID106587689
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2F)C1
InChIInChI=1S/C14H19ClFNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-15)7-13(14)16/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyJKFDXYXKDOYQHX-UHFFFAOYSA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine (CID 106587689) is 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine is COCC1CCCN(c2ccc(CCl)cc2F)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine?
The InChIKey is JKFDXYXKDOYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-15)7-13(14)16/h4-5,7,12H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine?
1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine has a molecular weight of 271.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 106587689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).