4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile

C16H15FN2O — CID 102876735

IUPAC4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O/c1-19(14-6-3-12(10-18)4-7-14)11-13-5-8-15(20-2)9-16(13)17/h3-9H,11H2,1-2H3
InChIKeyOHFZTKQIWVETLF-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.34
Rot. Bonds4

About 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile

4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 102876735) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID102876735
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O/c1-19(14-6-3-12(10-18)4-7-14)11-13-5-8-15(20-2)9-16(13)17/h3-9H,11H2,1-2H3
InChIKeyOHFZTKQIWVETLF-UHFFFAOYSA-N
XLogP3.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
4-[(2,5-dichlorophenyl)methyl-methylamino]benzonitrile
CID 65317327
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
4-chloro-2-N-[(2-fluoro-4-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466302
4-methoxy(13C)benzonitrile
CID 175991125
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
CID 146381197

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile (CID 102876735) is 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile is COc1ccc(CN(C)c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is OHFZTKQIWVETLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-19(14-6-3-12(10-18)4-7-14)11-13-5-8-15(20-2)9-16(13)17/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile?
4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 102876735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).