4-(2-fluorophenyl)-3-isocyanatopyridine

C12H7FN2O — CID 115028606

IUPAC4-(2-fluorophenyl)-3-isocyanatopyridine
SMILESO=C=Nc1cnccc1-c1ccccc1F
InChIInChI=1S/C12H7FN2O/c13-11-4-2-1-3-9(11)10-5-6-14-7-12(10)15-8-16/h1-7H
InChIKeyZFAYATHTCFCBAU-UHFFFAOYSA-N
MW214.20 g/mol
LogP2.86
Rot. Bonds2

About 4-(2-fluorophenyl)-3-isocyanatopyridine

4-(2-fluorophenyl)-3-isocyanatopyridine (PubChem CID 115028606) has the molecular formula C12H7FN2O and a molecular weight of 214.20 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-isocyanatopyridine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-isocyanatopyridine
PubChem CID115028606
Molecular FormulaC12H7FN2O
Molecular Weight214.20 g/mol
Exact Mass214.05
IUPAC Name4-(2-fluorophenyl)-3-isocyanatopyridine
SMILESO=C=Nc1cnccc1-c1ccccc1F
InChIInChI=1S/C12H7FN2O/c13-11-4-2-1-3-9(11)10-5-6-14-7-12(10)15-8-16/h1-7H
InChIKeyZFAYATHTCFCBAU-UHFFFAOYSA-N
XLogP2.86
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-isocyanatopyridine?
The IUPAC name of 4-(2-fluorophenyl)-3-isocyanatopyridine (CID 115028606) is 4-(2-fluorophenyl)-3-isocyanatopyridine.
What is the SMILES notation for 4-(2-fluorophenyl)-3-isocyanatopyridine?
The canonical SMILES for 4-(2-fluorophenyl)-3-isocyanatopyridine is O=C=Nc1cnccc1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-isocyanatopyridine?
The InChIKey is ZFAYATHTCFCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O/c13-11-4-2-1-3-9(11)10-5-6-14-7-12(10)15-8-16/h1-7H.
What are the key properties of 4-(2-fluorophenyl)-3-isocyanatopyridine?
4-(2-fluorophenyl)-3-isocyanatopyridine has a molecular weight of 214.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-isocyanatopyridine is sourced from PubChem (CID 115028606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).