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

C15H19ClF3NO — CID 106587694

IUPAC1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19ClF3NO/c1-21-10-12-3-2-6-20(9-12)14-5-4-11(8-16)7-13(14)15(17,18)19/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyNCEMTEKHAJTFFV-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.31
Rot. Bonds4

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

1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine (PubChem CID 106587694) has the molecular formula C15H19ClF3NO and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
PubChem CID106587694
Molecular FormulaC15H19ClF3NO
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Name1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19ClF3NO/c1-21-10-12-3-2-6-20(9-12)14-5-4-11(8-16)7-13(14)15(17,18)19/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyNCEMTEKHAJTFFV-UHFFFAOYSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.31
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-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine (CID 106587694) is 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine is COCC1CCCN(c2ccc(CCl)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine?
The InChIKey is NCEMTEKHAJTFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NO/c1-21-10-12-3-2-6-20(9-12)14-5-4-11(8-16)7-13(14)15(17,18)19/h4-5,7,12H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine?
1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine has a molecular weight of 321.77 g/mol, XLogP of 4.31, 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-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 106587694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).