2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile

C12H7F4N3O — CID 168544868

IUPAC2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESCc1cc(OC(F)(F)F)c(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H7F4N3O/c1-7-2-11(20-12(14,15)16)9(13)3-10(7)19-6-8(4-17)5-18/h2-3,6,19H,1H3
InChIKeyZJZDYYIZFDNJED-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.38
Rot. Bonds3

About 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile

2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168544868) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
PubChem CID168544868
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESCc1cc(OC(F)(F)F)c(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H7F4N3O/c1-7-2-11(20-12(14,15)16)9(13)3-10(7)19-6-8(4-17)5-18/h2-3,6,19H,1H3
InChIKeyZJZDYYIZFDNJED-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile (CID 168544868) is 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile is Cc1cc(OC(F)(F)F)c(F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is ZJZDYYIZFDNJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-7-2-11(20-12(14,15)16)9(13)3-10(7)19-6-8(4-17)5-18/h2-3,6,19H,1H3.
What are the key properties of 2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 285.20 g/mol, XLogP of 3.38, 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-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).