3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C17H25FN2 — CID 176615744

IUPAC3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)c1ccc(N2CC3CC(C2)N3CCF)cc1
InChIInChI=1S/C17H25FN2/c1-17(2,3)13-4-6-14(7-5-13)19-11-15-10-16(12-19)20(15)9-8-18/h4-7,15-16H,8-12H2,1-3H3
InChIKeyGVHJOETYLPLIMQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.22
Rot. Bonds3

About 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176615744) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176615744
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)c1ccc(N2CC3CC(C2)N3CCF)cc1
InChIInChI=1S/C17H25FN2/c1-17(2,3)13-4-6-14(7-5-13)19-11-15-10-16(12-19)20(15)9-8-18/h4-7,15-16H,8-12H2,1-3H3
InChIKeyGVHJOETYLPLIMQ-UHFFFAOYSA-N
XLogP3.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 176615744) is 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)c1ccc(N2CC3CC(C2)N3CCF)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is GVHJOETYLPLIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-17(2,3)13-4-6-14(7-5-13)19-11-15-10-16(12-19)20(15)9-8-18/h4-7,15-16H,8-12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 276.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176615744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).