2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile

C11H7F2N3O — CID 168542480

IUPAC2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
SMILESCOc1ccc(F)c(NC=C(C#N)C#N)c1F
InChIInChI=1S/C11H7F2N3O/c1-17-9-3-2-8(12)11(10(9)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyLBNPAMLDNRKKKL-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.32
Rot. Bonds3

About 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile

2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile (PubChem CID 168542480) has the molecular formula C11H7F2N3O and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
PubChem CID168542480
Molecular FormulaC11H7F2N3O
Molecular Weight235.19 g/mol
Exact Mass235.06
IUPAC Name2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
SMILESCOc1ccc(F)c(NC=C(C#N)C#N)c1F
InChIInChI=1S/C11H7F2N3O/c1-17-9-3-2-8(12)11(10(9)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyLBNPAMLDNRKKKL-UHFFFAOYSA-N
XLogP2.32
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977132
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
3-fluoro-4-methoxyphenol
CID 14661613
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile (CID 168542480) is 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile is COc1ccc(F)c(NC=C(C#N)C#N)c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile?
The InChIKey is LBNPAMLDNRKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O/c1-17-9-3-2-8(12)11(10(9)13)16-6-7(4-14)5-15/h2-3,6,16H,1H3.
What are the key properties of 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile?
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile has a molecular weight of 235.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168542480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).