[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

C14H15FN2O — CID 164927383

IUPAC[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1OC#N
InChIInChI=1S/C14H15FN2O/c1-8(2)11-5-10(6-16)13(15)12(9(3)4)14(11)18-7-17/h5,8-9H,1-4H3
InChIKeyJPKBGHRRKLRYPA-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.80
Rot. Bonds3

About [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (PubChem CID 164927383) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.

Molecular Properties

Compound Name[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
PubChem CID164927383
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1OC#N
InChIInChI=1S/C14H15FN2O/c1-8(2)11-5-10(6-16)13(15)12(9(3)4)14(11)18-7-17/h5,8-9H,1-4H3
InChIKeyJPKBGHRRKLRYPA-UHFFFAOYSA-N
XLogP3.80
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The IUPAC name of [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (CID 164927383) is [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.
What is the SMILES notation for [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The canonical SMILES for [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is CC(C)c1cc(C#N)c(F)c(C(C)C)c1OC#N.
What is the InChIKey of [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The InChIKey is JPKBGHRRKLRYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-8(2)11-5-10(6-16)13(15)12(9(3)4)14(11)18-7-17/h5,8-9H,1-4H3.
What are the key properties of [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate has a molecular weight of 246.28 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is sourced from PubChem (CID 164927383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).