oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile

C18H11F3N2O3 — CID 19352144

IUPACoxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2c(F)c(F)c(C#N)c(C#N)c2F)cc1.O=C1CCO1
InChIInChI=1S/C15H7F3N2O.C3H4O2/c1-8-2-4-9(5-3-8)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18;4-3-1-2-5-3/h2-5H,1H3;1-2H2
InChIKeyCDAMDGACYKFTKX-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.88
Rot. Bonds2

About oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile

oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 19352144) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Nameoxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID19352144
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Nameoxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2c(F)c(F)c(C#N)c(C#N)c2F)cc1.O=C1CCO1
InChIInChI=1S/C15H7F3N2O.C3H4O2/c1-8-2-4-9(5-3-8)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18;4-3-1-2-5-3/h2-5H,1H3;1-2H2
InChIKeyCDAMDGACYKFTKX-UHFFFAOYSA-N
XLogP3.88
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile (CID 19352144) is oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile is Cc1ccc(Oc2c(F)c(F)c(C#N)c(C#N)c2F)cc1.O=C1CCO1.
What is the InChIKey of oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is CDAMDGACYKFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2O.C3H4O2/c1-8-2-4-9(5-3-8)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18;4-3-1-2-5-3/h2-5H,1H3;1-2H2.
What are the key properties of oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile?
oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 360.29 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-2-one;3,4,6-trifluoro-5-(4-methylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19352144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).