2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile

C14H11FN2O — CID 113333829

IUPAC2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
SMILESCc1cccc(N)c1Oc1cccc(F)c1C#N
InChIInChI=1S/C14H11FN2O/c1-9-4-2-6-12(17)14(9)18-13-7-3-5-11(15)10(13)8-16/h2-7H,17H2,1H3
InChIKeyBMSDJGWCGATWAE-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.38
Rot. Bonds2

About 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile

2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile (PubChem CID 113333829) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
PubChem CID113333829
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
SMILESCc1cccc(N)c1Oc1cccc(F)c1C#N
InChIInChI=1S/C14H11FN2O/c1-9-4-2-6-12(17)14(9)18-13-7-3-5-11(15)10(13)8-16/h2-7H,17H2,1H3
InChIKeyBMSDJGWCGATWAE-UHFFFAOYSA-N
XLogP3.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2,6-dimethylphenoxy)-6-fluorobenzonitrile
CID 79513408
2-(2,5-difluorophenoxy)-3-methylaniline
CID 115550961
2-(4-aminophenoxy)-6-fluorobenzonitrile
CID 43609010
2-(4-fluoro-2-methylphenoxy)-3-methylaniline
CID 68879061
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-(2-methoxyphenoxy)-3-methylaniline
CID 115550846
2-fluoro-6-(4-propan-2-ylphenoxy)benzonitrile
CID 79513583
2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
CID 114068006
2-(2-bromophenoxy)-3-methylaniline
CID 115550883
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
3-methyl-2-(2,4,5-trichlorophenoxy)aniline
CID 113333818

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile (CID 113333829) is 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile is Cc1cccc(N)c1Oc1cccc(F)c1C#N.
What is the InChIKey of 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile?
The InChIKey is BMSDJGWCGATWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-4-2-6-12(17)14(9)18-13-7-3-5-11(15)10(13)8-16/h2-7H,17H2,1H3.
What are the key properties of 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile?
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile has a molecular weight of 242.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 113333829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).