4-(2-fluorophenyl)-4-isocyanatooxane

C12H12FNO2 — CID 82079965

IUPAC4-(2-fluorophenyl)-4-isocyanatooxane
SMILESO=C=NC1(c2ccccc2F)CCOCC1
InChIInChI=1S/C12H12FNO2/c13-11-4-2-1-3-10(11)12(14-9-15)5-7-16-8-6-12/h1-4H,5-8H2
InChIKeyAWPHRNWIGZUZKZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.17
Rot. Bonds2

About 4-(2-fluorophenyl)-4-isocyanatooxane

4-(2-fluorophenyl)-4-isocyanatooxane (PubChem CID 82079965) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-isocyanatooxane.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-isocyanatooxane
PubChem CID82079965
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-(2-fluorophenyl)-4-isocyanatooxane
SMILESO=C=NC1(c2ccccc2F)CCOCC1
InChIInChI=1S/C12H12FNO2/c13-11-4-2-1-3-10(11)12(14-9-15)5-7-16-8-6-12/h1-4H,5-8H2
InChIKeyAWPHRNWIGZUZKZ-UHFFFAOYSA-N
XLogP2.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.17
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)-4-isocyanatooxane?
The IUPAC name of 4-(2-fluorophenyl)-4-isocyanatooxane (CID 82079965) is 4-(2-fluorophenyl)-4-isocyanatooxane.
What is the SMILES notation for 4-(2-fluorophenyl)-4-isocyanatooxane?
The canonical SMILES for 4-(2-fluorophenyl)-4-isocyanatooxane is O=C=NC1(c2ccccc2F)CCOCC1.
What is the InChIKey of 4-(2-fluorophenyl)-4-isocyanatooxane?
The InChIKey is AWPHRNWIGZUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-11-4-2-1-3-10(11)12(14-9-15)5-7-16-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-(2-fluorophenyl)-4-isocyanatooxane?
4-(2-fluorophenyl)-4-isocyanatooxane has a molecular weight of 221.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-isocyanatooxane is sourced from PubChem (CID 82079965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).