4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine

C20H21ClFNO2 — CID 166114224

IUPAC4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(CC3CCNCC3)c2O1
InChIInChI=1S/C20H21ClFNO2/c1-20(16-6-5-15(21)12-17(16)22)24-18-4-2-3-14(19(18)25-20)11-13-7-9-23-10-8-13/h2-6,12-13,23H,7-11H2,1H3
InChIKeyAZVJYXDSKUTVNS-UHFFFAOYSA-N
MW361.84 g/mol
LogP4.67
Rot. Bonds3

About 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine

4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine (PubChem CID 166114224) has the molecular formula C20H21ClFNO2 and a molecular weight of 361.84 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine
PubChem CID166114224
Molecular FormulaC20H21ClFNO2
Molecular Weight361.84 g/mol
Exact Mass361.12
IUPAC Name4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(CC3CCNCC3)c2O1
InChIInChI=1S/C20H21ClFNO2/c1-20(16-6-5-15(21)12-17(16)22)24-18-4-2-3-14(19(18)25-20)11-13-7-9-23-10-8-13/h2-6,12-13,23H,7-11H2,1H3
InChIKeyAZVJYXDSKUTVNS-UHFFFAOYSA-N
XLogP4.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine?
The IUPAC name of 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine (CID 166114224) is 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine.
What is the SMILES notation for 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine?
The canonical SMILES for 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine is CC1(c2ccc(Cl)cc2F)Oc2cccc(CC3CCNCC3)c2O1.
What is the InChIKey of 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine?
The InChIKey is AZVJYXDSKUTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO2/c1-20(16-6-5-15(21)12-17(16)22)24-18-4-2-3-14(19(18)25-20)11-13-7-9-23-10-8-13/h2-6,12-13,23H,7-11H2,1H3.
What are the key properties of 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine?
4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine has a molecular weight of 361.84 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidine is sourced from PubChem (CID 166114224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).