2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile

C14H10F2N4O — CID 168610129

IUPAC2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)Oc1c(F)cc(NC(C#N)=C(C#N)C#N)cc1F
InChIInChI=1S/C14H10F2N4O/c1-8(2)21-14-11(15)3-10(4-12(14)16)20-13(7-19)9(5-17)6-18/h3-4,8,20H,1-2H3
InChIKeyBGGUEIOAKJBXOB-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.99
Rot. Bonds4

About 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile

2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610129) has the molecular formula C14H10F2N4O and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610129
Molecular FormulaC14H10F2N4O
Molecular Weight288.26 g/mol
Exact Mass288.08
IUPAC Name2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)Oc1c(F)cc(NC(C#N)=C(C#N)C#N)cc1F
InChIInChI=1S/C14H10F2N4O/c1-8(2)21-14-11(15)3-10(4-12(14)16)20-13(7-19)9(5-17)6-18/h3-4,8,20H,1-2H3
InChIKeyBGGUEIOAKJBXOB-UHFFFAOYSA-N
XLogP2.99
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748
2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608588
2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607528
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile (CID 168610129) is 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile is CC(C)Oc1c(F)cc(NC(C#N)=C(C#N)C#N)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is BGGUEIOAKJBXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O/c1-8(2)21-14-11(15)3-10(4-12(14)16)20-13(7-19)9(5-17)6-18/h3-4,8,20H,1-2H3.
What are the key properties of 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile?
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 288.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).