2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile

C22H19FN2O2 — CID 86630822

IUPAC2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile
SMILESCOc1c(N)c(C#N)c(C)c(-c2cccc(OCc3ccccc3)c2)c1F
InChIInChI=1S/C22H19FN2O2/c1-14-18(12-24)21(25)22(26-2)20(23)19(14)16-9-6-10-17(11-16)27-13-15-7-4-3-5-8-15/h3-11H,13,25H2,1-2H3
InChIKeyZXLRVPLBOQKAEE-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.84
Rot. Bonds5

About 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile

2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile (PubChem CID 86630822) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile
PubChem CID86630822
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile
SMILESCOc1c(N)c(C#N)c(C)c(-c2cccc(OCc3ccccc3)c2)c1F
InChIInChI=1S/C22H19FN2O2/c1-14-18(12-24)21(25)22(26-2)20(23)19(14)16-9-6-10-17(11-16)27-13-15-7-4-3-5-8-15/h3-11H,13,25H2,1-2H3
InChIKeyZXLRVPLBOQKAEE-UHFFFAOYSA-N
XLogP4.84
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-phenylmethoxyphenyl)benzonitrile?
The IUPAC name of 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile (CID 86630822) is 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile.
What is the SMILES notation for 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile?
The canonical SMILES for 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile is COc1c(N)c(C#N)c(C)c(-c2cccc(OCc3ccccc3)c2)c1F.
What is the InChIKey of 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile?
The InChIKey is ZXLRVPLBOQKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-14-18(12-24)21(25)22(26-2)20(23)19(14)16-9-6-10-17(11-16)27-13-15-7-4-3-5-8-15/h3-11H,13,25H2,1-2H3.
What are the key properties of 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile?
2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile has a molecular weight of 362.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-3-methoxy-6-methyl-5-(3-phenylmethoxyphenyl)benzonitrile is sourced from PubChem (CID 86630822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).