3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile

C13H15FN2O — CID 102815946

IUPAC3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCC2CCCCO2)c1
InChIInChI=1S/C13H15FN2O/c14-11-5-10(8-15)6-12(7-11)16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,9H2
InChIKeyAUNHFULRVODZFV-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.68
Rot. Bonds3

About 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile

3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile (PubChem CID 102815946) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
PubChem CID102815946
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCC2CCCCO2)c1
InChIInChI=1S/C13H15FN2O/c14-11-5-10(8-15)6-12(7-11)16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,9H2
InChIKeyAUNHFULRVODZFV-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43176893
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
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3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
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3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
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4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582962
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
CID 106497369
3,5-difluoro-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163282
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile (CID 102815946) is 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile is N#Cc1cc(F)cc(NCC2CCCCO2)c1.
What is the InChIKey of 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile?
The InChIKey is AUNHFULRVODZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-5-10(8-15)6-12(7-11)16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,9H2.
What are the key properties of 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile?
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).