2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

C12H5F4N3 — CID 140733553

IUPAC2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILES[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1
InChIInChI=1S/C12H5F4N3/c1-17-11-5-8(4-10(13)19-11)7-2-3-9(18-6-7)12(14,15)16/h2-6H
InChIKeyWWLBYHYTFXRTGE-UHFFFAOYSA-N
MW267.19 g/mol
LogP3.85
Rot. Bonds1

About 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine

2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (PubChem CID 140733553) has the molecular formula C12H5F4N3 and a molecular weight of 267.19 g/mol. Its IUPAC name is 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
PubChem CID140733553
Molecular FormulaC12H5F4N3
Molecular Weight267.19 g/mol
Exact Mass267.04
IUPAC Name2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
SMILES[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1
InChIInChI=1S/C12H5F4N3/c1-17-11-5-8(4-10(13)19-11)7-2-3-9(18-6-7)12(14,15)16/h2-6H
InChIKeyWWLBYHYTFXRTGE-UHFFFAOYSA-N
XLogP3.85
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The IUPAC name of 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine (CID 140733553) is 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine.
What is the SMILES notation for 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The canonical SMILES for 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is [C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1.
What is the InChIKey of 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
The InChIKey is WWLBYHYTFXRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3/c1-17-11-5-8(4-10(13)19-11)7-2-3-9(18-6-7)12(14,15)16/h2-6H.
What are the key properties of 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine?
2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine has a molecular weight of 267.19 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine is sourced from PubChem (CID 140733553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).