5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene

C8H4F2N2O2S — CID 176950620

IUPAC5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene
SMILESCc1nc2cc3c(nc2s1)OC(F)(F)O3
InChIInChI=1S/C8H4F2N2O2S/c1-3-11-4-2-5-6(12-7(4)15-3)14-8(9,10)13-5/h2H,1H3
InChIKeyGAKVAYNMWYEYGS-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.32
Rot. Bonds

About 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene

5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene (PubChem CID 176950620) has the molecular formula C8H4F2N2O2S and a molecular weight of 230.19 g/mol. Its IUPAC name is 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene.

Molecular Properties

Compound Name5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene
PubChem CID176950620
Molecular FormulaC8H4F2N2O2S
Molecular Weight230.19 g/mol
Exact Mass230.00
IUPAC Name5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene
SMILESCc1nc2cc3c(nc2s1)OC(F)(F)O3
InChIInChI=1S/C8H4F2N2O2S/c1-3-11-4-2-5-6(12-7(4)15-3)14-8(9,10)13-5/h2H,1H3
InChIKeyGAKVAYNMWYEYGS-UHFFFAOYSA-N
XLogP2.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene;ethane
CID 176950619
2-methyl-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 122608305
6-ethyl-2,2-difluoro-[1,3]dioxolo[4,5-b]pyridine
CID 168908427
6-tert-butyl-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine
CID 167053349
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 90396517
2,2-difluoro-6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 134462988
6-ethyl-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 145257578
2-methyl-6-nitro-[1,3]thiazolo[5,4-b]pyridine
CID 44613613
2-methylfuro[3,2-d][1,3]thiazole
CID 140729886
(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)methanol
CID 19002884
(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)boronic acid
CID 166146576
2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 11041715

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene?
The IUPAC name of 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene (CID 176950620) is 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene.
What is the SMILES notation for 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene?
The canonical SMILES for 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene is Cc1nc2cc3c(nc2s1)OC(F)(F)O3.
What is the InChIKey of 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene?
The InChIKey is GAKVAYNMWYEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2S/c1-3-11-4-2-5-6(12-7(4)15-3)14-8(9,10)13-5/h2H,1H3.
What are the key properties of 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene?
5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene has a molecular weight of 230.19 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-11-methyl-4,6-dioxa-12-thia-2,10-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraene is sourced from PubChem (CID 176950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).