4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile

C13H12F3NO2 — CID 20628064

IUPAC4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(OC(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)19-11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2
InChIKeyWETNJEVVDJKARK-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.16
Rot. Bonds2

About 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile

4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile (PubChem CID 20628064) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile
PubChem CID20628064
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(OC(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)19-11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2
InChIKeyWETNJEVVDJKARK-UHFFFAOYSA-N
XLogP3.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetonitrile, 4-methoxy-
CID 66031
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile
CID 11609033
Benzenepropanenitrile, 4-methoxy-
CID 519953
2-[4-(Difluoromethoxy)phenyl]acetonitrile
CID 2737018
1-(4-Methoxyphenyl)cyclopropane-1-carbonitrile
CID 85574
1-(4-Methoxyphenyl)cyclohexanecarbonitrile
CID 98629
2,3-Bis(4-methoxyphenyl)propanenitrile
CID 317203
4-(Difluoromethoxy)benzonitrile
CID 2736990
4-(Trifluoromethoxy)benzonitrile
CID 67621

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile (CID 20628064) is 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile is N#CC1(c2ccc(OC(F)(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile?
The InChIKey is WETNJEVVDJKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)19-11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile?
4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile has a molecular weight of 271.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 20628064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).