4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

C21H19F3N2O2S — CID 90016050

IUPAC4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Sc2ccc(C(F)(F)F)cc2)c(C#N)c1OC(C)C
InChIInChI=1S/C21H19F3N2O2S/c1-12(2)27-18-9-14(10-25)20(17(11-26)19(18)28-13(3)4)29-16-7-5-15(6-8-16)21(22,23)24/h5-9,12-13H,1-4H3
InChIKeyYXEVTUHRRIKIBK-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.17
Rot. Bonds6

About 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 90016050) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
PubChem CID90016050
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Sc2ccc(C(F)(F)F)cc2)c(C#N)c1OC(C)C
InChIInChI=1S/C21H19F3N2O2S/c1-12(2)27-18-9-14(10-25)20(17(11-26)19(18)28-13(3)4)29-16-7-5-15(6-8-16)21(22,23)24/h5-9,12-13H,1-4H3
InChIKeyYXEVTUHRRIKIBK-UHFFFAOYSA-N
XLogP6.17
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (CID 90016050) is 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is CC(C)Oc1cc(C#N)c(Sc2ccc(C(F)(F)F)cc2)c(C#N)c1OC(C)C.
What is the InChIKey of 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is YXEVTUHRRIKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-12(2)27-18-9-14(10-25)20(17(11-26)19(18)28-13(3)4)29-16-7-5-15(6-8-16)21(22,23)24/h5-9,12-13H,1-4H3.
What are the key properties of 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?
4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 420.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90016050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).