5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile

C17H15FN2 — CID 63668880

IUPAC5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H15FN2/c18-16-7-8-17(15(10-16)11-19)20-9-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyXBFHCTDZECAQFS-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.65
Rot. Bonds1

About 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile

5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile (PubChem CID 63668880) has the molecular formula C17H15FN2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
PubChem CID63668880
Molecular FormulaC17H15FN2
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H15FN2/c18-16-7-8-17(15(10-16)11-19)20-9-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyXBFHCTDZECAQFS-UHFFFAOYSA-N
XLogP3.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile (CID 63668880) is 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile is N#Cc1cc(F)ccc1N1CCCc2ccccc2C1.
What is the InChIKey of 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The InChIKey is XBFHCTDZECAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2/c18-16-7-8-17(15(10-16)11-19)20-9-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,12H2.
What are the key properties of 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile has a molecular weight of 266.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile is sourced from PubChem (CID 63668880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).