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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-tert-butylphenyl)piperidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 176615878
(2S,6R)-1-but-1-en-2-yl-4-(4-tert-butylphenyl)-2,6-dimethylpiperazine
CID 129258358
2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615752
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 176615864
2-[4-(3-ethylazetidin-1-yl)phenyl]-2-methylpropan-1-amine
CID 79686472
1-(1-tert-butylazetidin-3-yl)-4-(4-tert-butylphenyl)piperazine
CID 134582344
1-(4-tert-butylphenyl)pyrrolidin-3-amine
CID 43314959
CID 134788977
CID 134788977
1-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793805
1-tert-butyl-4-(4-tert-butylphenyl)piperazine
CID 59476465
4-(4-tert-butylphenyl)-N,2,6-trimethylpiperazine-1-carboxamide
CID 129258257

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).