5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile

C16H15FN2O2 — CID 25110849

IUPAC5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile
SMILESCOc1cc(N)cc(OC)c1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H15FN2O2/c1-20-15-7-12(19)8-16(21-2)13(15)6-10-3-4-14(17)11(5-10)9-18/h3-5,7-8H,6,19H2,1-2H3
InChIKeyBCOHXVJKSKOVDN-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.89
Rot. Bonds4

About 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile

5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile (PubChem CID 25110849) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile
PubChem CID25110849
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile
SMILESCOc1cc(N)cc(OC)c1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H15FN2O2/c1-20-15-7-12(19)8-16(21-2)13(15)6-10-3-4-14(17)11(5-10)9-18/h3-5,7-8H,6,19H2,1-2H3
InChIKeyBCOHXVJKSKOVDN-UHFFFAOYSA-N
XLogP2.89
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
CID 107880592
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
2-fluoro-5-[(3-methoxyphenyl)methoxymethyl]benzonitrile
CID 107882155
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile (CID 25110849) is 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile is COc1cc(N)cc(OC)c1Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile?
The InChIKey is BCOHXVJKSKOVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-20-15-7-12(19)8-16(21-2)13(15)6-10-3-4-14(17)11(5-10)9-18/h3-5,7-8H,6,19H2,1-2H3.
What are the key properties of 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile?
5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 25110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).