5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile

C17H5F9N2 — CID 169121716

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H5F9N2/c18-15(19,20)11-2-9(3-12(5-11)16(21,22)23)8-1-10(6-27)13(7-28)14(4-8)17(24,25)26/h1-5H
InChIKeyYUTULTLOGYZZHI-UHFFFAOYSA-N
MW408.22 g/mol
LogP6.15
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile

5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile (PubChem CID 169121716) has the molecular formula C17H5F9N2 and a molecular weight of 408.22 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
PubChem CID169121716
Molecular FormulaC17H5F9N2
Molecular Weight408.22 g/mol
Exact Mass408.03
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H5F9N2/c18-15(19,20)11-2-9(3-12(5-11)16(21,22)23)8-1-10(6-27)13(7-28)14(4-8)17(24,25)26/h1-5H
InChIKeyYUTULTLOGYZZHI-UHFFFAOYSA-N
XLogP6.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile (CID 169121716) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile is N#Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The InChIKey is YUTULTLOGYZZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F9N2/c18-15(19,20)11-2-9(3-12(5-11)16(21,22)23)8-1-10(6-27)13(7-28)14(4-8)17(24,25)26/h1-5H.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile has a molecular weight of 408.22 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169121716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).