2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile

C16H15FN2O — CID 81299238

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O/c1-19(11-12-3-6-14(17)7-4-12)16-9-15(20-2)8-5-13(16)10-18/h3-9H,11H2,1-2H3
InChIKeyLUGNOOLSQGKMHR-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.34
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile

2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile (PubChem CID 81299238) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
PubChem CID81299238
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O/c1-19(11-12-3-6-14(17)7-4-12)16-9-15(20-2)8-5-13(16)10-18/h3-9H,11H2,1-2H3
InChIKeyLUGNOOLSQGKMHR-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile (CID 81299238) is 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(N(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The InChIKey is LUGNOOLSQGKMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-19(11-12-3-6-14(17)7-4-12)16-9-15(20-2)8-5-13(16)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile?
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile 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 2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81299238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).