3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine

C13H7F3N2 — CID 88579026

IUPAC3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine
SMILES[C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N2/c1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16/h2-8H
InChIKeyKNQDYERGFBVXER-UHFFFAOYSA-N
MW248.21 g/mol
LogP4.32
Rot. Bonds1

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

3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine (PubChem CID 88579026) has the molecular formula C13H7F3N2 and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine
PubChem CID88579026
Molecular FormulaC13H7F3N2
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine
SMILES[C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N2/c1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16/h2-8H
InChIKeyKNQDYERGFBVXER-UHFFFAOYSA-N
XLogP4.32
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 54.32
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 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine (CID 88579026) is 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine is [C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine?
The InChIKey is KNQDYERGFBVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2/c1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16/h2-8H.
What are the key properties of 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine?
3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine has a molecular weight of 248.21 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 88579026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).