2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile

C15H6F4N2 — CID 20824715

IUPAC2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C15H6F4N2/c1-21-14-5-4-9(6-12(14)15(17,18)19)10-2-3-11(8-20)13(16)7-10/h2-7H
InChIKeyKZVMPNUCZIDQSO-UHFFFAOYSA-N
MW290.22 g/mol
LogP4.93
Rot. Bonds1

About 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile

2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 20824715) has the molecular formula C15H6F4N2 and a molecular weight of 290.22 g/mol. Its IUPAC name is 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID20824715
Molecular FormulaC15H6F4N2
Molecular Weight290.22 g/mol
Exact Mass290.05
IUPAC Name2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C15H6F4N2/c1-21-14-5-4-9(6-12(14)15(17,18)19)10-2-3-11(8-20)13(16)7-10/h2-7H
InChIKeyKZVMPNUCZIDQSO-UHFFFAOYSA-N
XLogP4.93
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile (CID 20824715) is 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)c(F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KZVMPNUCZIDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F4N2/c1-21-14-5-4-9(6-12(14)15(17,18)19)10-2-3-11(8-20)13(16)7-10/h2-7H.
What are the key properties of 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile?
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 290.22 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 20824715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).