5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile

C14H17FN2O — CID 63707524

IUPAC5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCOCC1)c1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN2O/c1-17(10-11-4-6-18-7-5-11)14-3-2-13(15)8-12(14)9-16/h2-3,8,11H,4-7,10H2,1H3
InChIKeyARCMACDVKBBUKY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.56
Rot. Bonds3

About 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile

5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile (PubChem CID 63707524) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
PubChem CID63707524
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCOCC1)c1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN2O/c1-17(10-11-4-6-18-7-5-11)14-3-2-13(15)8-12(14)9-16/h2-3,8,11H,4-7,10H2,1H3
InChIKeyARCMACDVKBBUKY-UHFFFAOYSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 114063599
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711350
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
N-(cyclohexylmethyl)-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 61446915
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
2-[cycloheptyl(methyl)amino]-5-fluorobenzonitrile
CID 63667669
4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
CID 82968663

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile (CID 63707524) is 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile is CN(CC1CCOCC1)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The InChIKey is ARCMACDVKBBUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-17(10-11-4-6-18-7-5-11)14-3-2-13(15)8-12(14)9-16/h2-3,8,11H,4-7,10H2,1H3.
What are the key properties of 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 63707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).