3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C11H21FN2 — CID 176615768

IUPAC3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CCF
InChIInChI=1S/C11H21FN2/c1-11(2,3)13-7-9-6-10(8-13)14(9)5-4-12/h9-10H,4-8H2,1-3H3
InChIKeyQXMJGMKBOHSPLR-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.51
Rot. Bonds2

About 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176615768) has the molecular formula C11H21FN2 and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176615768
Molecular FormulaC11H21FN2
Molecular Weight200.30 g/mol
Exact Mass200.17
IUPAC Name3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CCF
InChIInChI=1S/C11H21FN2/c1-11(2,3)13-7-9-6-10(8-13)14(9)5-4-12/h9-10H,4-8H2,1-3H3
InChIKeyQXMJGMKBOHSPLR-UHFFFAOYSA-N
XLogP1.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Ethylazetidin-3-yl)-4-fluoropiperidine
CID 53889450
1-Tert-butyl-4-(3-fluoroazetidin-1-yl)piperidine
CID 58364969
1-Tert-butyl-4-(1-fluoropiperidin-4-yl)piperazine
CID 59625143
1-(1-Tert-butylpiperidin-4-yl)-4-(2-fluoroethyl)piperazine
CID 89945119
1-(2-Fluoroethyl)-4-(1-methylpiperidin-4-yl)piperazine
CID 89946650
1-Tert-butyl-4-(4-fluoropiperidin-1-yl)piperidine
CID 90225616
1-(1-Tert-butylazetidin-3-yl)-4-fluoro-4-methylpiperidine
CID 122606373
1-(1-Tert-butylazetidin-3-yl)-4,4-difluoropiperidine
CID 130218882
3-Methyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 132100985
3-Fluoro-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 134435340
3-Propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 134435853
6-(2,2-Difluoroethyl)-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134435856

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 176615768) is 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2CCF.
What is the InChIKey of 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is QXMJGMKBOHSPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2/c1-11(2,3)13-7-9-6-10(8-13)14(9)5-4-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 200.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176615768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).