[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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Related Compounds

[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 137403019
4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 161186862
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
CID 153390001
1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate
CID 175175281
4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
CID 139402598
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917

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).