12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C9H8ClF2N3O — CID 118246399

IUPAC12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)CC2COc3cnc(Cl)nc3N2C1
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2
InChIKeyVHCUJKHGTPPQFS-UHFFFAOYSA-N
MW247.63 g/mol
LogP1.74
Rot. Bonds

About 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 118246399) has the molecular formula C9H8ClF2N3O and a molecular weight of 247.63 g/mol. Its IUPAC name is 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID118246399
Molecular FormulaC9H8ClF2N3O
Molecular Weight247.63 g/mol
Exact Mass247.03
IUPAC Name12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)CC2COc3cnc(Cl)nc3N2C1
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2
InChIKeyVHCUJKHGTPPQFS-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-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 118246399) is 12-chloro-4,4-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-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is FC1(F)CC2COc3cnc(Cl)nc3N2C1.
What is the InChIKey of 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is VHCUJKHGTPPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2.
What are the key properties of 12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
12-chloro-4,4-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-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 118246399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).