12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C9H8ClF2N3O — CID 118246470

IUPAC12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)CCN2c3nc(Cl)ncc3OCC21
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-3-5-7(14-8)15-2-1-9(11,12)6(15)4-16-5/h3,6H,1-2,4H2
InChIKeyMQBSJULAOYNCBF-UHFFFAOYSA-N
MW247.63 g/mol
LogP1.74
Rot. Bonds

About 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 118246470) has the molecular formula C9H8ClF2N3O and a molecular weight of 247.63 g/mol. Its IUPAC name is 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID118246470
Molecular FormulaC9H8ClF2N3O
Molecular Weight247.63 g/mol
Exact Mass247.03
IUPAC Name12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)CCN2c3nc(Cl)ncc3OCC21
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-3-5-7(14-8)15-2-1-9(11,12)6(15)4-16-5/h3,6H,1-2,4H2
InChIKeyMQBSJULAOYNCBF-UHFFFAOYSA-N
XLogP1.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.63
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 118246470) is 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is FC1(F)CCN2c3nc(Cl)ncc3OCC21.
What is the InChIKey of 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is MQBSJULAOYNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3O/c10-8-13-3-5-7(14-8)15-2-1-9(11,12)6(15)4-16-5/h3,6H,1-2,4H2.
What are the key properties of 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 247.63 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 118246470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).