2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile

C12H9FN2O — CID 22308707

IUPAC2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(C)cc1F
InChIInChI=1S/C12H9FN2O/c1-8-3-4-10(11(13)5-8)12(16-2)9(6-14)7-15/h3-5H,1-2H3
InChIKeyDTIDHWLLAIBGPQ-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.54
Rot. Bonds2

About 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile

2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile (PubChem CID 22308707) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
PubChem CID22308707
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(C)cc1F
InChIInChI=1S/C12H9FN2O/c1-8-3-4-10(11(13)5-8)12(16-2)9(6-14)7-15/h3-5H,1-2H3
InChIKeyDTIDHWLLAIBGPQ-UHFFFAOYSA-N
XLogP2.54
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-fluoro-5-methylbenzoyl cyanide
CID 83808210
(2-chlorophenyl)-(2-fluoro-4-methylphenyl)methanone
CID 114963346
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
(2-amino-5-methylphenyl)-(4-chloro-2-fluorophenyl)methanone
CID 116581480
2-fluoro-4-methylbenzenecarbothioyl chloride
CID 135378682
(4-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 43160123
(2-fluoro-4-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 107129912
(2-fluoro-4-methylphenyl)-(2-methylthiophen-3-yl)methanone
CID 102839725
2-fluoro-N-(1-methoxybutan-2-yl)-4-methylbenzamide
CID 79796029

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile (CID 22308707) is 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc(C)cc1F.
What is the InChIKey of 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile?
The InChIKey is DTIDHWLLAIBGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8-3-4-10(11(13)5-8)12(16-2)9(6-14)7-15/h3-5H,1-2H3.
What are the key properties of 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile?
2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile has a molecular weight of 216.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 22308707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).