[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

C13H16FNO — CID 137403019

IUPAC[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1OC#N
InChIInChI=1S/C13H16FNO/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15/h5-6,8-9H,1-4H3
InChIKeyAPFPEUAODMFJIR-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.93
Rot. Bonds3

About [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (PubChem CID 137403019) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.

Molecular Properties

Compound Name[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
PubChem CID137403019
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1OC#N
InChIInChI=1S/C13H16FNO/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15/h5-6,8-9H,1-4H3
InChIKeyAPFPEUAODMFJIR-UHFFFAOYSA-N
XLogP3.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The IUPAC name of [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (CID 137403019) is [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.
What is the SMILES notation for [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The canonical SMILES for [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is CC(C)c1cc(F)cc(C(C)C)c1OC#N.
What is the InChIKey of [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The InChIKey is APFPEUAODMFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15/h5-6,8-9H,1-4H3.
What are the key properties of [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate has a molecular weight of 221.27 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is sourced from PubChem (CID 137403019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).