2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C12H8F3N3O — CID 168543492

IUPAC2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)10-2-1-3-11(9(10)7-19)18-6-8(4-16)5-17/h1-3,6,18-19H,7H2
InChIKeyUKIGBEUCRGRLSQ-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.54
Rot. Bonds3

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

2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543492) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168543492
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)10-2-1-3-11(9(10)7-19)18-6-8(4-16)5-17/h1-3,6,18-19H,7H2
InChIKeyUKIGBEUCRGRLSQ-UHFFFAOYSA-N
XLogP2.54
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.54
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-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339854
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
[2-fluoro-3-(trifluoromethyl)anilino]methanol
CID 143384342
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168543492) is 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(C(F)(F)F)c1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is UKIGBEUCRGRLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)10-2-1-3-11(9(10)7-19)18-6-8(4-16)5-17/h1-3,6,18-19H,7H2.
What are the key properties of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 267.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).