2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile

C11H6F3N3O — CID 168542994

IUPAC2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C11H6F3N3O/c12-11(13,14)9-2-1-8(3-10(9)18)17-6-7(4-15)5-16/h1-3,6,17-18H
InChIKeyVOMUPJRRZBKTFD-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.75
Rot. Bonds2

About 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168542994) has the molecular formula C11H6F3N3O and a molecular weight of 253.18 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168542994
Molecular FormulaC11H6F3N3O
Molecular Weight253.18 g/mol
Exact Mass253.05
IUPAC Name2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C11H6F3N3O/c12-11(13,14)9-2-1-8(3-10(9)18)17-6-7(4-15)5-16/h1-3,6,17-18H
InChIKeyVOMUPJRRZBKTFD-UHFFFAOYSA-N
XLogP2.75
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
CID 168543950
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168542994) is 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is VOMUPJRRZBKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O/c12-11(13,14)9-2-1-8(3-10(9)18)17-6-7(4-15)5-16/h1-3,6,17-18H.
What are the key properties of 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 253.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).