2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C18H8F6N2 — CID 59582757

IUPAC2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2/c1-26-15(10-25)16(11-4-2-6-13(8-11)17(19,20)21)12-5-3-7-14(9-12)18(22,23)24/h2-9H
InChIKeyUGUHSMBKRJNVDK-UHFFFAOYSA-N
MW366.26 g/mol
LogP5.93
Rot. Bonds2

About 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile

2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 59582757) has the molecular formula C18H8F6N2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID59582757
Molecular FormulaC18H8F6N2
Molecular Weight366.26 g/mol
Exact Mass366.06
IUPAC Name2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2/c1-26-15(10-25)16(11-4-2-6-13(8-11)17(19,20)21)12-5-3-7-14(9-12)18(22,23)24/h2-9H
InChIKeyUGUHSMBKRJNVDK-UHFFFAOYSA-N
XLogP5.93
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 59582757) is 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile is [C-]#[N+]C(C#N)=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is UGUHSMBKRJNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F6N2/c1-26-15(10-25)16(11-4-2-6-13(8-11)17(19,20)21)12-5-3-7-14(9-12)18(22,23)24/h2-9H.
What are the key properties of 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 366.26 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 59582757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).