2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile

C13H15FN2O — CID 115658095

IUPAC2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(F)c1C#N)C1CCOC1
InChIInChI=1S/C13H15FN2O/c1-9(10-5-6-17-8-10)16-13-4-2-3-12(14)11(13)7-15/h2-4,9-10,16H,5-6,8H2,1H3
InChIKeyQMIKJAJJKUIWHG-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.53
Rot. Bonds3

About 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile

2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile (PubChem CID 115658095) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile
PubChem CID115658095
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(F)c1C#N)C1CCOC1
InChIInChI=1S/C13H15FN2O/c1-9(10-5-6-17-8-10)16-13-4-2-3-12(14)11(13)7-15/h2-4,9-10,16H,5-6,8H2,1H3
InChIKeyQMIKJAJJKUIWHG-UHFFFAOYSA-N
XLogP2.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[1-(oxan-4-yl)ethyl]aniline
CID 115921631
N-(2-cyano-3-fluorophenyl)oxolane-3-carboxamide
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2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
CID 61037918
2-(2-cyano-3-fluoroanilino)-N-cyclopentylpropanamide
CID 43580689
N-[1-(oxolan-3-yl)ethyl]quinolin-8-amine
CID 115916542
2-fluoro-6-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]benzonitrile
CID 43580691
4-fluoro-2-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916579
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile (CID 115658095) is 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile is CC(Nc1cccc(F)c1C#N)C1CCOC1.
What is the InChIKey of 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The InChIKey is QMIKJAJJKUIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9(10-5-6-17-8-10)16-13-4-2-3-12(14)11(13)7-15/h2-4,9-10,16H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile?
2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 115658095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).