4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine

C19H26FNO2 — CID 11716726

IUPAC4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine
SMILESCN1CCC(C23OCCOc4c(F)ccc(c42)CC3(C)C)CC1
InChIInChI=1S/C19H26FNO2/c1-18(2)12-13-4-5-15(20)17-16(13)19(18,23-11-10-22-17)14-6-8-21(3)9-7-14/h4-5,14H,6-12H2,1-3H3
InChIKeyDANADHICUZTGFU-UHFFFAOYSA-N
MW319.42 g/mol
LogP3.35
Rot. Bonds1

About 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine

4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine (PubChem CID 11716726) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine
PubChem CID11716726
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine
SMILESCN1CCC(C23OCCOc4c(F)ccc(c42)CC3(C)C)CC1
InChIInChI=1S/C19H26FNO2/c1-18(2)12-13-4-5-15(20)17-16(13)19(18,23-11-10-22-17)14-6-8-21(3)9-7-14/h4-5,14H,6-12H2,1-3H3
InChIKeyDANADHICUZTGFU-UHFFFAOYSA-N
XLogP3.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine?
The IUPAC name of 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine (CID 11716726) is 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine.
What is the SMILES notation for 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine?
The canonical SMILES for 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine is CN1CCC(C23OCCOc4c(F)ccc(c42)CC3(C)C)CC1.
What is the InChIKey of 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine?
The InChIKey is DANADHICUZTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-18(2)12-13-4-5-15(20)17-16(13)19(18,23-11-10-22-17)14-6-8-21(3)9-7-14/h4-5,14H,6-12H2,1-3H3.
What are the key properties of 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine?
4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine has a molecular weight of 319.42 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2,2-dimethyl-9,12-dioxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-1-yl)-1-methylpiperidine is sourced from PubChem (CID 11716726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).