6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C16H22ClFN2 — CID 81198623

IUPAC6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ccc(F)cc3CCl)CCC21
InChIInChI=1S/C16H22ClFN2/c1-19-7-2-3-12-11-20(8-6-15(12)19)16-5-4-14(18)9-13(16)10-17/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3
InChIKeyQESBNWMLUIBTDK-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.48
Rot. Bonds2

About 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81198623) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81198623
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ccc(F)cc3CCl)CCC21
InChIInChI=1S/C16H22ClFN2/c1-19-7-2-3-12-11-20(8-6-15(12)19)16-5-4-14(18)9-13(16)10-17/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3
InChIKeyQESBNWMLUIBTDK-UHFFFAOYSA-N
XLogP3.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.48
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 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81198623) is 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(c3ccc(F)cc3CCl)CCC21.
What is the InChIKey of 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is QESBNWMLUIBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-19-7-2-3-12-11-20(8-6-15(12)19)16-5-4-14(18)9-13(16)10-17/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3.
What are the key properties of 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 296.82 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81198623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).