2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C18H9F3N4S — CID 71899739

IUPAC2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(N)=C(C#N)C#N
InChIInChI=1S/C18H9F3N4S/c19-18(20,21)14-3-1-11(2-4-14)16-6-5-15(26-16)7-12(8-22)17(25)13(9-23)10-24/h1-7H,25H2
InChIKeyYBZCKLACECFKOK-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.60
Rot. Bonds3

About 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 71899739) has the molecular formula C18H9F3N4S and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID71899739
Molecular FormulaC18H9F3N4S
Molecular Weight370.36 g/mol
Exact Mass370.05
IUPAC Name2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(N)=C(C#N)C#N
InChIInChI=1S/C18H9F3N4S/c19-18(20,21)14-3-1-11(2-4-14)16-6-5-15(26-16)7-12(8-22)17(25)13(9-23)10-24/h1-7H,25H2
InChIKeyYBZCKLACECFKOK-UHFFFAOYSA-N
XLogP4.60
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 71899739) is 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is YBZCKLACECFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4S/c19-18(20,21)14-3-1-11(2-4-14)16-6-5-15(26-16)7-12(8-22)17(25)13(9-23)10-24/h1-7H,25H2.
What are the key properties of 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 370.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 71899739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).