(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile

C18H8F6N2 — CID 12967185

IUPAC(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8H/b16-15+
InChIKeyGSOROZBXCGTCHQ-FOCLMDBBSA-N
MW366.26 g/mol
LogP5.68
Rot. Bonds2

About (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile

(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile (PubChem CID 12967185) has the molecular formula C18H8F6N2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile
PubChem CID12967185
Molecular FormulaC18H8F6N2
Molecular Weight366.26 g/mol
Exact Mass366.06
IUPAC Name(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8H/b16-15+
InChIKeyGSOROZBXCGTCHQ-FOCLMDBBSA-N
XLogP5.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile (CID 12967185) is (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile is N#C/C(=C(/C#N)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile?
The InChIKey is GSOROZBXCGTCHQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H8F6N2/c19-17(20,21)13-5-1-3-11(7-13)15(9-25)16(10-26)12-4-2-6-14(8-12)18(22,23)24/h1-8H/b16-15+.
What are the key properties of (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile?
(E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile has a molecular weight of 366.26 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[3-(trifluoromethyl)phenyl]but-2-enedinitrile is sourced from PubChem (CID 12967185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).