3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile

C17H22FN3 — CID 102818878

IUPAC3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile
SMILESCCCN(c1cc(F)cc(C#N)c1)C1CC2CCC(C1)N2
InChIInChI=1S/C17H22FN3/c1-2-5-21(16-7-12(11-19)6-13(18)8-16)17-9-14-3-4-15(10-17)20-14/h6-8,14-15,17,20H,2-5,9-10H2,1H3
InChIKeyMKABSAIZEWETQM-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.20
Rot. Bonds4

About 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile

3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile (PubChem CID 102818878) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile
PubChem CID102818878
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile
SMILESCCCN(c1cc(F)cc(C#N)c1)C1CC2CCC(C1)N2
InChIInChI=1S/C17H22FN3/c1-2-5-21(16-7-12(11-19)6-13(18)8-16)17-9-14-3-4-15(10-17)20-14/h6-8,14-15,17,20H,2-5,9-10H2,1H3
InChIKeyMKABSAIZEWETQM-UHFFFAOYSA-N
XLogP3.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile (CID 102818878) is 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile is CCCN(c1cc(F)cc(C#N)c1)C1CC2CCC(C1)N2.
What is the InChIKey of 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile?
The InChIKey is MKABSAIZEWETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-2-5-21(16-7-12(11-19)6-13(18)8-16)17-9-14-3-4-15(10-17)20-14/h6-8,14-15,17,20H,2-5,9-10H2,1H3.
What are the key properties of 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile?
3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile has a molecular weight of 287.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 102818878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).