3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile

C25F17N — CID 102071858

IUPAC3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25F17N/c26-9-3(5-11(28)17(34)23(40)18(35)12(5)29)2(1-43)4(6-13(30)19(36)24(41)20(37)14(6)31)10(27)7(9)8-15(32)21(38)25(42)22(39)16(8)33
InChIKeyXXAVNDBWURRQSL-UHFFFAOYSA-N
MW637.25 g/mol
LogP8.92
Rot. Bonds3

About 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile

3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 102071858) has the molecular formula C25F17N and a molecular weight of 637.25 g/mol. Its IUPAC name is 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
PubChem CID102071858
Molecular FormulaC25F17N
Molecular Weight637.25 g/mol
Exact Mass636.98
IUPAC Name3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25F17N/c26-9-3(5-11(28)17(34)23(40)18(35)12(5)29)2(1-43)4(6-13(30)19(36)24(41)20(37)14(6)31)10(27)7(9)8-15(32)21(38)25(42)22(39)16(8)33
InChIKeyXXAVNDBWURRQSL-UHFFFAOYSA-N
XLogP8.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.25
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetrafluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 45090416
1,2,3,4,5-pentafluoro-6-[2,4,6-trifluoro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 15490453
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
1,2,3,4,5-pentafluoro-6-[2,3,6-trifluoro-4,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497136
1,2,3,4,5-pentafluoro-6-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497144
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
CID 11610768
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 142705147
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
CID 58185886

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The IUPAC name of 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 102071858) is 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The InChIKey is XXAVNDBWURRQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25F17N/c26-9-3(5-11(28)17(34)23(40)18(35)12(5)29)2(1-43)4(6-13(30)19(36)24(41)20(37)14(6)31)10(27)7(9)8-15(32)21(38)25(42)22(39)16(8)33.
What are the key properties of 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile?
3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 637.25 g/mol, XLogP of 8.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 102071858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).