5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene

C18H29FN2 — CID 153337167

IUPAC5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene
SMILESCCC1=CN(C2CCN(CC(C)(C)F)CC2)CC2CC2=C1
InChIInChI=1S/C18H29FN2/c1-4-14-9-15-10-16(15)12-21(11-14)17-5-7-20(8-6-17)13-18(2,3)19/h9,11,16-17H,4-8,10,12-13H2,1-3H3
InChIKeyRLMDXIRRZAUENZ-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.75
Rot. Bonds4

About 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene

5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene (PubChem CID 153337167) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene.

Molecular Properties

Compound Name5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene
PubChem CID153337167
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene
SMILESCCC1=CN(C2CCN(CC(C)(C)F)CC2)CC2CC2=C1
InChIInChI=1S/C18H29FN2/c1-4-14-9-15-10-16(15)12-21(11-14)17-5-7-20(8-6-17)13-18(2,3)19/h9,11,16-17H,4-8,10,12-13H2,1-3H3
InChIKeyRLMDXIRRZAUENZ-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene?
The IUPAC name of 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene (CID 153337167) is 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene.
What is the SMILES notation for 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene?
The canonical SMILES for 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene is CCC1=CN(C2CCN(CC(C)(C)F)CC2)CC2CC2=C1.
What is the InChIKey of 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene?
The InChIKey is RLMDXIRRZAUENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-4-14-9-15-10-16(15)12-21(11-14)17-5-7-20(8-6-17)13-18(2,3)19/h9,11,16-17H,4-8,10,12-13H2,1-3H3.
What are the key properties of 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene?
5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene has a molecular weight of 292.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-azabicyclo[5.1.0]octa-4,6-diene is sourced from PubChem (CID 153337167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).