2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile

C28H20F3NO4 — CID 88788793

IUPAC2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile
SMILESCc1ccc(Oc2cc(COOC(C#N)c3ccc(F)c(Oc4ccc(F)cc4)c3)ccc2F)cc1
InChIInChI=1S/C28H20F3NO4/c1-18-2-8-22(9-3-18)34-26-14-19(4-12-24(26)30)17-33-36-28(16-32)20-5-13-25(31)27(15-20)35-23-10-6-21(29)7-11-23/h2-15,28H,17H2,1H3
InChIKeyUOKFYIRCJIZVRJ-UHFFFAOYSA-N
MW491.47 g/mol
LogP7.71
Rot. Bonds9

About 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile

2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile (PubChem CID 88788793) has the molecular formula C28H20F3NO4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile
PubChem CID88788793
Molecular FormulaC28H20F3NO4
Molecular Weight491.47 g/mol
Exact Mass491.13
IUPAC Name2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile
SMILESCc1ccc(Oc2cc(COOC(C#N)c3ccc(F)c(Oc4ccc(F)cc4)c3)ccc2F)cc1
InChIInChI=1S/C28H20F3NO4/c1-18-2-8-22(9-3-18)34-26-14-19(4-12-24(26)30)17-33-36-28(16-32)20-5-13-25(31)27(15-20)35-23-10-6-21(29)7-11-23/h2-15,28H,17H2,1H3
InChIKeyUOKFYIRCJIZVRJ-UHFFFAOYSA-N
XLogP7.71
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
2-[4-(bromomethyl)phenoxy]-1-fluoro-4-methylbenzene
CID 107088711
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521
2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene
CID 139679017
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 54148851
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)propanenitrile
CID 82092833
4-(2,5-difluorophenoxy)benzonitrile
CID 63269334
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
1-(4-fluoro-3-methoxyphenyl)-2-(4-methylphenyl)ethanamine
CID 81284853

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile (CID 88788793) is 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile is Cc1ccc(Oc2cc(COOC(C#N)c3ccc(F)c(Oc4ccc(F)cc4)c3)ccc2F)cc1.
What is the InChIKey of 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile?
The InChIKey is UOKFYIRCJIZVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO4/c1-18-2-8-22(9-3-18)34-26-14-19(4-12-24(26)30)17-33-36-28(16-32)20-5-13-25(31)27(15-20)35-23-10-6-21(29)7-11-23/h2-15,28H,17H2,1H3.
What are the key properties of 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile?
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile has a molecular weight of 491.47 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-[[4-fluoro-3-(4-methylphenoxy)phenyl]methylperoxy]acetonitrile is sourced from PubChem (CID 88788793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).