2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C12H7F4N3O — CID 168544118

IUPAC2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCOc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3
InChIKeyPYPKFVHEFYAKHV-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.20
Rot. Bonds3

About 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168544118) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168544118
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCOc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3
InChIKeyPYPKFVHEFYAKHV-UHFFFAOYSA-N
XLogP3.20
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.20
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-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene
CID 99769948
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558387
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825
2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
CID 168543435
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168544118) is 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is COc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is PYPKFVHEFYAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3.
What are the key properties of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 285.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).