4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C23F9N5O2 — CID 59984779

IUPAC4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C#N)c(C#N)c3F)c(F)c2F)c(F)c(C#N)c1[N+]#[C-]
InChIInChI=1S/C23F9N5O2/c1-36-18-8(5-35)11(26)21(17(32)19(18)37-2)39-23-15(30)13(28)22(14(29)16(23)31)38-20-10(25)7(4-34)6(3-33)9(24)12(20)27
InChIKeyXNFCFWFPOFJUKM-UHFFFAOYSA-N
MW549.27 g/mol
LogP7.24
Rot. Bonds4

About 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 59984779) has the molecular formula C23F9N5O2 and a molecular weight of 549.27 g/mol. Its IUPAC name is 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID59984779
Molecular FormulaC23F9N5O2
Molecular Weight549.27 g/mol
Exact Mass548.99
IUPAC Name4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C#N)c(C#N)c3F)c(F)c2F)c(F)c(C#N)c1[N+]#[C-]
InChIInChI=1S/C23F9N5O2/c1-36-18-8(5-35)11(26)21(17(32)19(18)37-2)39-23-15(30)13(28)22(14(29)16(23)31)38-20-10(25)7(4-34)6(3-33)9(24)12(20)27
InChIKeyXNFCFWFPOFJUKM-UHFFFAOYSA-N
XLogP7.24
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.27
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 59984779) is 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is [C-]#[N+]c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C#N)c(C#N)c3F)c(F)c2F)c(F)c(C#N)c1[N+]#[C-].
What is the InChIKey of 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is XNFCFWFPOFJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23F9N5O2/c1-36-18-8(5-35)11(26)21(17(32)19(18)37-2)39-23-15(30)13(28)22(14(29)16(23)31)38-20-10(25)7(4-34)6(3-33)9(24)12(20)27.
What are the key properties of 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 549.27 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyano-2,6-difluoro-4,5-diisocyanophenoxy)-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 59984779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).