5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile

C16H20FN3 — CID 107880144

IUPAC5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNC2CCN3CCCCC23)ccc1F
InChIInChI=1S/C16H20FN3/c17-14-5-4-12(9-13(14)10-18)11-19-15-6-8-20-7-2-1-3-16(15)20/h4-5,9,15-16,19H,1-3,6-8,11H2
InChIKeyULIQAQVAQNFWIC-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.41
Rot. Bonds3

About 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile

5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107880144) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
PubChem CID107880144
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNC2CCN3CCCCC23)ccc1F
InChIInChI=1S/C16H20FN3/c17-14-5-4-12(9-13(14)10-18)11-19-15-6-8-20-7-2-1-3-16(15)20/h4-5,9,15-16,19H,1-3,6-8,11H2
InChIKeyULIQAQVAQNFWIC-UHFFFAOYSA-N
XLogP2.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
CID 43694345
2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 99610411
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 62095806
N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 115876037
N-[(4-tert-butylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694267
2,6-difluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]phenol
CID 79831328
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 62096160
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852969
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile (CID 107880144) is 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile is N#Cc1cc(CNC2CCN3CCCCC23)ccc1F.
What is the InChIKey of 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is ULIQAQVAQNFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c17-14-5-4-12(9-13(14)10-18)11-19-15-6-8-20-7-2-1-3-16(15)20/h4-5,9,15-16,19H,1-3,6-8,11H2.
What are the key properties of 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile?
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).