2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile

C13H15FN2O — CID 61037918

IUPAC2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCC1CCCOC1
InChIInChI=1S/C13H15FN2O/c14-12-4-1-5-13(11(12)7-15)16-8-10-3-2-6-17-9-10/h1,4-5,10,16H,2-3,6,8-9H2
InChIKeyWGXQFSGJLMFYMW-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.54
Rot. Bonds3

About 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile

2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile (PubChem CID 61037918) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
PubChem CID61037918
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCC1CCCOC1
InChIInChI=1S/C13H15FN2O/c14-12-4-1-5-13(11(12)7-15)16-8-10-3-2-6-17-9-10/h1,4-5,10,16H,2-3,6,8-9H2
InChIKeyWGXQFSGJLMFYMW-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
CID 78988384
2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile
CID 115658095
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
N-(oxan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 63740369
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
N-(oxan-3-ylmethyl)-2-propylaniline
CID 63737543
2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 114017704
1-(2,6-difluorophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906872
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile (CID 61037918) is 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile is N#Cc1c(F)cccc1NCC1CCCOC1.
What is the InChIKey of 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile?
The InChIKey is WGXQFSGJLMFYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-12-4-1-5-13(11(12)7-15)16-8-10-3-2-6-17-9-10/h1,4-5,10,16H,2-3,6,8-9H2.
What are the key properties of 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile?
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 61037918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).