3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile

C12F12N2 — CID 139951157

IUPAC3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(C(F)(F)C(F)(F)F)c(F)c(C(F)(F)C(F)(F)F)c1C#N
InChIInChI=1S/C12F12N2/c13-7-4(2-26)3(1-25)5(9(15,16)11(19,20)21)8(14)6(7)10(17,18)12(22,23)24
InChIKeyDKQAJONTLUOFTH-UHFFFAOYSA-N
MW400.12 g/mol
LogP5.02
Rot. Bonds2

About 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile

3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile (PubChem CID 139951157) has the molecular formula C12F12N2 and a molecular weight of 400.12 g/mol. Its IUPAC name is 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
PubChem CID139951157
Molecular FormulaC12F12N2
Molecular Weight400.12 g/mol
Exact Mass399.99
IUPAC Name3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(C(F)(F)C(F)(F)F)c(F)c(C(F)(F)C(F)(F)F)c1C#N
InChIInChI=1S/C12F12N2/c13-7-4(2-26)3(1-25)5(9(15,16)11(19,20)21)8(14)6(7)10(17,18)12(22,23)24
InChIKeyDKQAJONTLUOFTH-UHFFFAOYSA-N
XLogP5.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.12
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-3,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile;3,6-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile;4-fluoro-3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile;3,4,5,6-tetrafluorobenzene-1,2-dicarbonitrile
CID 159067440
3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
CID 11420635
5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
CID 139067327
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
CID 11610768
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 10014687
6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
CID 15663969
2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenol
CID 139749075
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 142705147
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 139999966

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile (CID 139951157) is 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile is N#Cc1c(F)c(C(F)(F)C(F)(F)F)c(F)c(C(F)(F)C(F)(F)F)c1C#N.
What is the InChIKey of 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile?
The InChIKey is DKQAJONTLUOFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F12N2/c13-7-4(2-26)3(1-25)5(9(15,16)11(19,20)21)8(14)6(7)10(17,18)12(22,23)24.
What are the key properties of 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile?
3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile has a molecular weight of 400.12 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139951157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).