4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine

C19H17ClFNO2 — CID 166782146

IUPAC4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCNCC3)c2O1
InChIInChI=1S/C19H17ClFNO2/c1-19(15-6-5-13(20)11-16(15)21)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12/h2-7,11,22H,8-10H2,1H3/t19-/m0/s1
InChIKeyYDXPLNYLOOYNMU-IBGZPJMESA-N
MW345.80 g/mol
LogP4.50
Rot. Bonds2

About 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine

4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 166782146) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
PubChem CID166782146
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCNCC3)c2O1
InChIInChI=1S/C19H17ClFNO2/c1-19(15-6-5-13(20)11-16(15)21)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12/h2-7,11,22H,8-10H2,1H3/t19-/m0/s1
InChIKeyYDXPLNYLOOYNMU-IBGZPJMESA-N
XLogP4.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44523478
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
CID 162654210
2-(1,3-benzodioxol-5-yl)-N-(3-chlorobenzyl)ethanamine
CID 2168818
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 2168869
1-(1,3-benzodioxol-5-yl)-N-{2-[(2-chlorobenzyl)oxy]benzyl}methanamine
CID 4717990
1-(1,3-benzodioxol-5-yl)-N-{2-[(2,4-dichlorobenzyl)oxy]benzyl}methanamine
CID 4717991
1-(1,3-benzodioxol-5-yl)-N-{2-[(2,4-dichlorobenzyl)oxy]-3-methoxybenzyl}methanamine
CID 4718006
1-(1,3-benzodioxol-5-yl)-N-{3-[(4-chlorobenzyl)oxy]benzyl}methanamine
CID 4718027
1-(1,3-benzodioxol-5-yl)-N-{5-chloro-2-[(4-fluorobenzyl)oxy]benzyl}methanamine
CID 4718061
[4-(4-Chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
CID 12002134
1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine
CID 12002156
N-{[4-(2-Chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl}ethanamine
CID 12002157

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine (CID 166782146) is 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine is C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCNCC3)c2O1.
What is the InChIKey of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is YDXPLNYLOOYNMU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17ClFNO2/c1-19(15-6-5-13(20)11-16(15)21)23-17-4-2-3-14(18(17)24-19)12-7-9-22-10-8-12/h2-7,11,22H,8-10H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine?
4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 345.80 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 166782146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).