2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile

C15H13FN2O — CID 86097441

IUPAC2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
SMILESCOc1c(N)c(C#N)c(C)c(-c2ccccc2)c1F
InChIInChI=1S/C15H13FN2O/c1-9-11(8-17)14(18)15(19-2)13(16)12(9)10-6-4-3-5-7-10/h3-7H,18H2,1-2H3
InChIKeyHJARPQBDQZRLKD-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.26
Rot. Bonds2

About 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile

2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile (PubChem CID 86097441) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
PubChem CID86097441
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
SMILESCOc1c(N)c(C#N)c(C)c(-c2ccccc2)c1F
InChIInChI=1S/C15H13FN2O/c1-9-11(8-17)14(18)15(19-2)13(16)12(9)10-6-4-3-5-7-10/h3-7H,18H2,1-2H3
InChIKeyHJARPQBDQZRLKD-UHFFFAOYSA-N
XLogP3.26
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile?
The IUPAC name of 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile (CID 86097441) is 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile.
What is the SMILES notation for 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile?
The canonical SMILES for 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile is COc1c(N)c(C#N)c(C)c(-c2ccccc2)c1F.
What is the InChIKey of 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile?
The InChIKey is HJARPQBDQZRLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-9-11(8-17)14(18)15(19-2)13(16)12(9)10-6-4-3-5-7-10/h3-7H,18H2,1-2H3.
What are the key properties of 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile?
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile is sourced from PubChem (CID 86097441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).