1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H13ClF2N4O2 — CID 3378917

IUPAC1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13ClF2N4O2/c1-12-21(11-28)19(29)31-22(12,14-3-2-4-15(23)8-14)30-18(20(21,9-26)10-27)13-5-6-16(24)17(25)7-13/h2-8,12,18,29H,1H3/b29-19-
InChIKeyGLHNPALEKBINIU-CEUNXORHSA-N
MW438.82 g/mol
LogP4.73
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3378917) has the molecular formula C22H13ClF2N4O2 and a molecular weight of 438.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3378917
Molecular FormulaC22H13ClF2N4O2
Molecular Weight438.82 g/mol
Exact Mass438.07
IUPAC Name1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13ClF2N4O2/c1-12-21(11-28)19(29)31-22(12,14-3-2-4-15(23)8-14)30-18(20(21,9-26)10-27)13-5-6-16(24)17(25)7-13/h2-8,12,18,29H,1H3/b29-19-
InChIKeyGLHNPALEKBINIU-CEUNXORHSA-N
XLogP4.73
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3378917) is 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is GLHNPALEKBINIU-CEUNXORHSA-N. The full InChI is InChI=1S/C22H13ClF2N4O2/c1-12-21(11-28)19(29)31-22(12,14-3-2-4-15(23)8-14)30-18(20(21,9-26)10-27)13-5-6-16(24)17(25)7-13/h2-8,12,18,29H,1H3/b29-19-.
What are the key properties of 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 438.82 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3378917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).