3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile

C22F10N4O2 — CID 142705147

IUPAC3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(F)c(C#N)c3C#N)c(F)c2F)c1C#N
InChIInChI=1S/C22F10N4O2/c23-9-5(1-33)7(3-35)19(13(27)11(9)25)37-21-15(29)17(31)22(18(32)16(21)30)38-20-8(4-36)6(2-34)10(24)12(26)14(20)28
InChIKeyGQPRWNXXHMNMAA-UHFFFAOYSA-N
MW542.25 g/mol
LogP6.15
Rot. Bonds4

About 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile

3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 142705147) has the molecular formula C22F10N4O2 and a molecular weight of 542.25 g/mol. Its IUPAC name is 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID142705147
Molecular FormulaC22F10N4O2
Molecular Weight542.25 g/mol
Exact Mass541.99
IUPAC Name3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(F)c(C#N)c3C#N)c(F)c2F)c1C#N
InChIInChI=1S/C22F10N4O2/c23-9-5(1-33)7(3-35)19(13(27)11(9)25)37-21-15(29)17(31)22(18(32)16(21)30)38-20-8(4-36)6(2-34)10(24)12(26)14(20)28
InChIKeyGQPRWNXXHMNMAA-UHFFFAOYSA-N
XLogP6.15
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.25
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 59984779
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 19352145
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
CID 11610768
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
2-amino-3,5,6-trifluoro-4-methoxybenzonitrile
CID 14457268
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile
CID 19352144
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
CID 58185886
3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 102071858
4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 14721249

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 142705147) is 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile is N#Cc1c(F)c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(F)c(C#N)c3C#N)c(F)c2F)c1C#N.
What is the InChIKey of 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is GQPRWNXXHMNMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F10N4O2/c23-9-5(1-33)7(3-35)19(13(27)11(9)25)37-21-15(29)17(31)22(18(32)16(21)30)38-20-8(4-36)6(2-34)10(24)12(26)14(20)28.
What are the key properties of 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile?
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 542.25 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 142705147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).