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

C22H14BrFN4O2 — CID 4626980

IUPAC1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3ccccc3F)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H14BrFN4O2/c1-13-21(12-27)19(28)30-22(13,14-6-8-15(23)9-7-14)29-18(20(21,10-25)11-26)16-4-2-3-5-17(16)24/h2-9,13,18,28H,1H3/b28-19-
InChIKeyFIEVZKCAIRAWPD-USHMODERSA-N
MW465.28 g/mol
LogP4.70
Rot. Bonds2

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

1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4626980) has the molecular formula C22H14BrFN4O2 and a molecular weight of 465.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4626980
Molecular FormulaC22H14BrFN4O2
Molecular Weight465.28 g/mol
Exact Mass464.03
IUPAC Name1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3ccccc3F)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H14BrFN4O2/c1-13-21(12-27)19(28)30-22(13,14-6-8-15(23)9-7-14)29-18(20(21,10-25)11-26)16-4-2-3-5-17(16)24/h2-9,13,18,28H,1H3/b28-19-
InChIKeyFIEVZKCAIRAWPD-USHMODERSA-N
XLogP4.70
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.28
LogP ≤ 54.70
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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Related Compounds

1-(4-bromophenyl)-3-(2,4-dimethylphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627287
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626982
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363748
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498574
6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551
3-(5-bromo-2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393773
1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627133

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4626980) is 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3ccccc3F)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is FIEVZKCAIRAWPD-USHMODERSA-N. The full InChI is InChI=1S/C22H14BrFN4O2/c1-13-21(12-27)19(28)30-22(13,14-6-8-15(23)9-7-14)29-18(20(21,10-25)11-26)16-4-2-3-5-17(16)24/h2-9,13,18,28H,1H3/b28-19-.
What are the key properties of 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 465.28 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4626980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).