3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine

C19H19ClFNO3 — CID 57144289

IUPAC3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine
SMILESFc1ccc(C2CCN(Cl)CC2OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19ClFNO3/c20-22-8-7-16(14-2-4-15(21)5-3-14)19(10-22)23-11-13-1-6-17-18(9-13)25-12-24-17/h1-6,9,16,19H,7-8,10-12H2
InChIKeyKKQIQMKMPNZOTD-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.08
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine

3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine (PubChem CID 57144289) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine
PubChem CID57144289
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine
SMILESFc1ccc(C2CCN(Cl)CC2OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19ClFNO3/c20-22-8-7-16(14-2-4-15(21)5-3-14)19(10-22)23-11-13-1-6-17-18(9-13)25-12-24-17/h1-6,9,16,19H,7-8,10-12H2
InChIKeyKKQIQMKMPNZOTD-UHFFFAOYSA-N
XLogP4.08
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine (CID 57144289) is 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine is Fc1ccc(C2CCN(Cl)CC2OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine?
The InChIKey is KKQIQMKMPNZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c20-22-8-7-16(14-2-4-15(21)5-3-14)19(10-22)23-11-13-1-6-17-18(9-13)25-12-24-17/h1-6,9,16,19H,7-8,10-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine?
3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine has a molecular weight of 363.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 57144289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).