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

C19H16BrFN4O2 — CID 3353957

IUPAC3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(F)c(Br)c3)C(C#N)(C#N)C1(C#N)C2CCC
InChIInChI=1S/C19H16BrFN4O2/c1-3-4-14-17(2)26-15(11-5-6-13(21)12(20)7-11)18(8-22,9-23)19(14,10-24)16(25)27-17/h5-7,14-15,25H,3-4H2,1-2H3/b25-16-
InChIKeySDUFYKXXRUHOEP-XYGWBWBKSA-N
MW431.27 g/mol
LogP4.34
Rot. Bonds3

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

3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3353957) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3353957
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(F)c(Br)c3)C(C#N)(C#N)C1(C#N)C2CCC
InChIInChI=1S/C19H16BrFN4O2/c1-3-4-14-17(2)26-15(11-5-6-13(21)12(20)7-11)18(8-22,9-23)19(14,10-24)16(25)27-17/h5-7,14-15,25H,3-4H2,1-2H3/b25-16-
InChIKeySDUFYKXXRUHOEP-XYGWBWBKSA-N
XLogP4.34
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.34
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 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3353957) is 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccc(F)c(Br)c3)C(C#N)(C#N)C1(C#N)C2CCC.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is SDUFYKXXRUHOEP-XYGWBWBKSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c1-3-4-14-17(2)26-15(11-5-6-13(21)12(20)7-11)18(8-22,9-23)19(14,10-24)16(25)27-17/h5-7,14-15,25H,3-4H2,1-2H3/b25-16-.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 431.27 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3353957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).