ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

C12H13F3N2O2 — CID 71186870

IUPACethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C12H13F3N2O2/c1-2-19-9(18)5-17-8-4-6-3-7(6)10(8)11(16-17)12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyLTSJWSQDTRTGGY-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 71186870) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
PubChem CID71186870
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Nameethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C12H13F3N2O2/c1-2-19-9(18)5-17-8-4-6-3-7(6)10(8)11(16-17)12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyLTSJWSQDTRTGGY-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The IUPAC name of ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 71186870) is ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.
What is the SMILES notation for ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The canonical SMILES for ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1CC21.
What is the InChIKey of ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The InChIKey is LTSJWSQDTRTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-2-19-9(18)5-17-8-4-6-3-7(6)10(8)11(16-17)12(13,14)15/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate has a molecular weight of 274.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 71186870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).