(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C13H8F2N4OS — CID 78820192

IUPAC(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H8F2N4OS/c14-13(15)21-7-11-2-1-10(20-11)3-8(4-16)12(19)9(5-17)6-18/h1-3,13H,7,19H2/b8-3-
InChIKeyNWWLBBCRRQBQMD-BAQGIRSFSA-N
MW306.30 g/mol
LogP2.90
Rot. Bonds5

About (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 78820192) has the molecular formula C13H8F2N4OS and a molecular weight of 306.30 g/mol. Its IUPAC name is (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID78820192
Molecular FormulaC13H8F2N4OS
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H8F2N4OS/c14-13(15)21-7-11-2-1-10(20-11)3-8(4-16)12(19)9(5-17)6-18/h1-3,13H,7,19H2/b8-3-
InChIKeyNWWLBBCRRQBQMD-BAQGIRSFSA-N
XLogP2.90
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 78820192) is (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(CSC(F)F)o1.
What is the InChIKey of (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is NWWLBBCRRQBQMD-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H8F2N4OS/c14-13(15)21-7-11-2-1-10(20-11)3-8(4-16)12(19)9(5-17)6-18/h1-3,13H,7,19H2/b8-3-.
What are the key properties of (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 306.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-[5-(difluoromethylsulfanylmethyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 78820192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).