9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C19H14ClFN4O2 — CID 3389944

IUPAC9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c(F)c1)O3
InChIInChI=1S/C19H14ClFN4O2/c20-12-5-4-11(7-13(12)21)15-17(8-22,9-23)18(10-24)14-3-1-2-6-19(14,26-15)27-16(18)25/h4-5,7,14-15,25H,1-3,6H2/b25-16+
InChIKeyJTWVRQGVGIWJDL-PCLIKHOPSA-N
MW384.80 g/mol
LogP3.99
Rot. Bonds1

About 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3389944) has the molecular formula C19H14ClFN4O2 and a molecular weight of 384.80 g/mol. Its IUPAC name is 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3389944
Molecular FormulaC19H14ClFN4O2
Molecular Weight384.80 g/mol
Exact Mass384.08
IUPAC Name9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c(F)c1)O3
InChIInChI=1S/C19H14ClFN4O2/c20-12-5-4-11(7-13(12)21)15-17(8-22,9-23)18(10-24)14-3-1-2-6-19(14,26-15)27-16(18)25/h4-5,7,14-15,25H,1-3,6H2/b25-16+
InChIKeyJTWVRQGVGIWJDL-PCLIKHOPSA-N
XLogP3.99
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 53.99
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 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3389944) is 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c(F)c1)O3.
What is the InChIKey of 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is JTWVRQGVGIWJDL-PCLIKHOPSA-N. The full InChI is InChI=1S/C19H14ClFN4O2/c20-12-5-4-11(7-13(12)21)15-17(8-22,9-23)18(10-24)14-3-1-2-6-19(14,26-15)27-16(18)25/h4-5,7,14-15,25H,1-3,6H2/b25-16+.
What are the key properties of 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 384.80 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3389944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).