(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

C14H18F3NS — CID 91255635

IUPAC(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESCC1(C)CCc2sc3c(c21)CCNC[C@@H]3C(F)(F)F
InChIInChI=1S/C14H18F3NS/c1-13(2)5-3-10-11(13)8-4-6-18-7-9(12(8)19-10)14(15,16)17/h9,18H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyGDWMRCHQYFIMEO-VIFPVBQESA-N
MW289.37 g/mol
LogP3.76
Rot. Bonds

About (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (PubChem CID 91255635) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.

Molecular Properties

Compound Name(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
PubChem CID91255635
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESCC1(C)CCc2sc3c(c21)CCNC[C@@H]3C(F)(F)F
InChIInChI=1S/C14H18F3NS/c1-13(2)5-3-10-11(13)8-4-6-18-7-9(12(8)19-10)14(15,16)17/h9,18H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyGDWMRCHQYFIMEO-VIFPVBQESA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The IUPAC name of (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (CID 91255635) is (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.
What is the SMILES notation for (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The canonical SMILES for (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is CC1(C)CCc2sc3c(c21)CCNC[C@@H]3C(F)(F)F.
What is the InChIKey of (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The InChIKey is GDWMRCHQYFIMEO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3NS/c1-13(2)5-3-10-11(13)8-4-6-18-7-9(12(8)19-10)14(15,16)17/h9,18H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
(9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene has a molecular weight of 289.37 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3,3-dimethyl-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is sourced from PubChem (CID 91255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).