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

C19H20Cl2FNO2 — CID 170428050

IUPAC4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride
SMILESCC1(c2ccc(F)cc2Cl)Oc2cccc(C3CCNCC3)c2O1.Cl
InChIInChI=1S/C19H19ClFNO2.ClH/c1-19(15-6-5-13(21)11-16(15)20)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12;/h2-6,11-12,22H,7-10H2,1H3;1H
InChIKeyURIUOLVXJVRVSN-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.01
Rot. Bonds2

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

4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride (PubChem CID 170428050) has the molecular formula C19H20Cl2FNO2 and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride
PubChem CID170428050
Molecular FormulaC19H20Cl2FNO2
Molecular Weight384.28 g/mol
Exact Mass383.09
IUPAC Name4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride
SMILESCC1(c2ccc(F)cc2Cl)Oc2cccc(C3CCNCC3)c2O1.Cl
InChIInChI=1S/C19H19ClFNO2.ClH/c1-19(15-6-5-13(21)11-16(15)20)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12;/h2-6,11-12,22H,7-10H2,1H3;1H
InChIKeyURIUOLVXJVRVSN-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride?
The IUPAC name of 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride (CID 170428050) is 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride.
What is the SMILES notation for 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride?
The canonical SMILES for 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride is CC1(c2ccc(F)cc2Cl)Oc2cccc(C3CCNCC3)c2O1.Cl.
What is the InChIKey of 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride?
The InChIKey is URIUOLVXJVRVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO2.ClH/c1-19(15-6-5-13(21)11-16(15)20)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12;/h2-6,11-12,22H,7-10H2,1H3;1H.
What are the key properties of 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride?
4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride has a molecular weight of 384.28 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidine;hydrochloride is sourced from PubChem (CID 170428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).