ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate

C14H15F3N2O2S2 — CID 89351068

IUPACethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C14H15F3N2O2S2/c1-2-21-9(20)6-19-12-10(11(18-19)14(15,16)17)7-5-8(7)13(12)22-3-4-23-13/h7-8H,2-6H2,1H3
InChIKeyFHFDGPYGARILHH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.21
Rot. Bonds3

About ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate

ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate (PubChem CID 89351068) has the molecular formula C14H15F3N2O2S2 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
PubChem CID89351068
Molecular FormulaC14H15F3N2O2S2
Molecular Weight364.41 g/mol
Exact Mass364.05
IUPAC Nameethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C14H15F3N2O2S2/c1-2-21-9(20)6-19-12-10(11(18-19)14(15,16)17)7-5-8(7)13(12)22-3-4-23-13/h7-8H,2-6H2,1H3
InChIKeyFHFDGPYGARILHH-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The IUPAC name of ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate (CID 89351068) is ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate.
What is the SMILES notation for ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The canonical SMILES for ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(SCCS1)C1CC21.
What is the InChIKey of ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The InChIKey is FHFDGPYGARILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S2/c1-2-21-9(20)6-19-12-10(11(18-19)14(15,16)17)7-5-8(7)13(12)22-3-4-23-13/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate has a molecular weight of 364.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate is sourced from PubChem (CID 89351068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).