3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile

C31H14F12N2O2 — CID 18963191

IUPAC3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(C(c3ccc(Oc4cc(C#N)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H14F12N2O2/c32-28(33,34)21-9-17(15-44)11-25(13-21)46-23-5-1-19(2-6-23)27(30(38,39)40,31(41,42)43)20-3-7-24(8-4-20)47-26-12-18(16-45)10-22(14-26)29(35,36)37/h1-14H
InChIKeyJQKJDRCLGDIDIL-UHFFFAOYSA-N
MW674.44 g/mol
LogP10.46
Rot. Bonds6

About 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile

3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 18963191) has the molecular formula C31H14F12N2O2 and a molecular weight of 674.44 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile
PubChem CID18963191
Molecular FormulaC31H14F12N2O2
Molecular Weight674.44 g/mol
Exact Mass674.09
IUPAC Name3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(C(c3ccc(Oc4cc(C#N)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H14F12N2O2/c32-28(33,34)21-9-17(15-44)11-25(13-21)46-23-5-1-19(2-6-23)27(30(38,39)40,31(41,42)43)20-3-7-24(8-4-20)47-26-12-18(16-45)10-22(14-26)29(35,36)37/h1-14H
InChIKeyJQKJDRCLGDIDIL-UHFFFAOYSA-N
XLogP10.46
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.44
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile (CID 18963191) is 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(C(c3ccc(Oc4cc(C#N)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is JQKJDRCLGDIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F12N2O2/c32-28(33,34)21-9-17(15-44)11-25(13-21)46-23-5-1-19(2-6-23)27(30(38,39)40,31(41,42)43)20-3-7-24(8-4-20)47-26-12-18(16-45)10-22(14-26)29(35,36)37/h1-14H.
What are the key properties of 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile?
3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 674.44 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 18963191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).