2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile

C17H16FN3 — CID 80649907

IUPAC2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCc1cccc2c1NCCC2
InChIInChI=1S/C17H16FN3/c18-15-7-2-8-16(14(15)10-19)21-11-13-5-1-4-12-6-3-9-20-17(12)13/h1-2,4-5,7-8,20-21H,3,6,9,11H2
InChIKeyLSZLRZDEJDQFJQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.67
Rot. Bonds3

About 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile

2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile (PubChem CID 80649907) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile
PubChem CID80649907
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCc1cccc2c1NCCC2
InChIInChI=1S/C17H16FN3/c18-15-7-2-8-16(14(15)10-19)21-11-13-5-1-4-12-6-3-9-20-17(12)13/h1-2,4-5,7-8,20-21H,3,6,9,11H2
InChIKeyLSZLRZDEJDQFJQ-UHFFFAOYSA-N
XLogP3.67
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile (CID 80649907) is 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile is N#Cc1c(F)cccc1NCc1cccc2c1NCCC2.
What is the InChIKey of 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile?
The InChIKey is LSZLRZDEJDQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c18-15-7-2-8-16(14(15)10-19)21-11-13-5-1-4-12-6-3-9-20-17(12)13/h1-2,4-5,7-8,20-21H,3,6,9,11H2.
What are the key properties of 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile?
2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile is sourced from PubChem (CID 80649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).