4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile

C20H8F4N2O2 — CID 21178522

IUPAC4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(Oc2c(F)c(F)c(Oc3ccc(C#N)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H8F4N2O2/c1-26-12-4-8-14(9-5-12)28-20-17(23)15(21)19(16(22)18(20)24)27-13-6-2-11(10-25)3-7-13/h2-9H
InChIKeyCRMUCJPBHIBSNZ-UHFFFAOYSA-N
MW384.29 g/mol
LogP6.25
Rot. Bonds4

About 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile

4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile (PubChem CID 21178522) has the molecular formula C20H8F4N2O2 and a molecular weight of 384.29 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
PubChem CID21178522
Molecular FormulaC20H8F4N2O2
Molecular Weight384.29 g/mol
Exact Mass384.05
IUPAC Name4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(Oc2c(F)c(F)c(Oc3ccc(C#N)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H8F4N2O2/c1-26-12-4-8-14(9-5-12)28-20-17(23)15(21)19(16(22)18(20)24)27-13-6-2-11(10-25)3-7-13/h2-9H
InChIKeyCRMUCJPBHIBSNZ-UHFFFAOYSA-N
XLogP6.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.29
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile?
The IUPAC name of 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile (CID 21178522) is 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile.
What is the SMILES notation for 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile?
The canonical SMILES for 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile is [C-]#[N+]c1ccc(Oc2c(F)c(F)c(Oc3ccc(C#N)cc3)c(F)c2F)cc1.
What is the InChIKey of 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile?
The InChIKey is CRMUCJPBHIBSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F4N2O2/c1-26-12-4-8-14(9-5-12)28-20-17(23)15(21)19(16(22)18(20)24)27-13-6-2-11(10-25)3-7-13/h2-9H.
What are the key properties of 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile?
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile has a molecular weight of 384.29 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile is sourced from PubChem (CID 21178522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).