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

C19H14F2N4O2 — CID 3389942

IUPAC9-(3,4-difluorophenyl)-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(F)c(F)c1)O3
InChIInChI=1S/C19H14F2N4O2/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+
InChIKeyCRIROGVLYPRUPH-PCLIKHOPSA-N
MW368.34 g/mol
LogP3.47
Rot. Bonds1

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

9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3389942) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3389942
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name9-(3,4-difluorophenyl)-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(F)c(F)c1)O3
InChIInChI=1S/C19H14F2N4O2/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+
InChIKeyCRIROGVLYPRUPH-PCLIKHOPSA-N
XLogP3.47
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.47
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

9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387542
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6S,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124775057
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98446073
(1R,6S,7R,9R)-12-imino-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124643671
18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3409504
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3389942) is 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(3,4-difluorophenyl)-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(F)c(F)c1)O3.
What is the InChIKey of 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is CRIROGVLYPRUPH-PCLIKHOPSA-N. The full InChI is InChI=1S/C19H14F2N4O2/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-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 368.34 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3389942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).