5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

C17H22FN3 — CID 82017052

IUPAC5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESCCCNC1CC2CCC(C1)N2c1ccc(F)cc1C#N
InChIInChI=1S/C17H22FN3/c1-2-7-20-14-9-15-4-5-16(10-14)21(15)17-6-3-13(18)8-12(17)11-19/h3,6,8,14-16,20H,2,4-5,7,9-10H2,1H3
InChIKeyDRGJRAGDODYALX-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.20
Rot. Bonds4

About 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (PubChem CID 82017052) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
PubChem CID82017052
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESCCCNC1CC2CCC(C1)N2c1ccc(F)cc1C#N
InChIInChI=1S/C17H22FN3/c1-2-7-20-14-9-15-4-5-16(10-14)21(15)17-6-3-13(18)8-12(17)11-19/h3,6,8,14-16,20H,2,4-5,7,9-10H2,1H3
InChIKeyDRGJRAGDODYALX-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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Related Compounds

4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11624590
9-(5-fluoro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714679
2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 107801539
9-(2-bromo-5-fluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107639383
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
8-(4-chloro-2-methylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739651
8-(2-chloro-5-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107531408
9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714698
8-(4-fluoro-2-methylphenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738566
8-(2-bromophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739604
8-(2,6-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738579
8-(2-bromo-4,6-difluorophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740896

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (CID 82017052) is 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is CCCNC1CC2CCC(C1)N2c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The InChIKey is DRGJRAGDODYALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-2-7-20-14-9-15-4-5-16(10-14)21(15)17-6-3-13(18)8-12(17)11-19/h3,6,8,14-16,20H,2,4-5,7,9-10H2,1H3.
What are the key properties of 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile 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 5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is sourced from PubChem (CID 82017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).