5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile

C16H15FN2O — CID 62316098

IUPAC5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESCCOc1cccc(CNc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H15FN2O/c1-2-20-15-5-3-4-12(8-15)11-19-14-6-7-16(17)13(9-14)10-18/h3-9,19H,2,11H2,1H3
InChIKeyJEHMUHFKYFNHJN-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.71
Rot. Bonds5

About 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile

5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 62316098) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
PubChem CID62316098
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESCCOc1cccc(CNc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H15FN2O/c1-2-20-15-5-3-4-12(8-15)11-19-14-6-7-16(17)13(9-14)10-18/h3-9,19H,2,11H2,1H3
InChIKeyJEHMUHFKYFNHJN-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 115367213
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65340614
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
3-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874641

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile (CID 62316098) is 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile is CCOc1cccc(CNc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is JEHMUHFKYFNHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-2-20-15-5-3-4-12(8-15)11-19-14-6-7-16(17)13(9-14)10-18/h3-9,19H,2,11H2,1H3.
What are the key properties of 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile?
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 62316098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).