ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

C12H11F5N2O2 — CID 71186907

IUPACethyl 2-[3,3-difluoro-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)c2c1CC1C2C1(F)F
InChIInChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-6-3-5-9(11(5,13)14)8(6)10(18-19)12(15,16)17/h5,9H,2-4H2,1H3
InChIKeyOYRDQBUIMPIVBK-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 71186907) has the molecular formula C12H11F5N2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
PubChem CID71186907
Molecular FormulaC12H11F5N2O2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-[3,3-difluoro-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)c2c1CC1C2C1(F)F
InChIInChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-6-3-5-9(11(5,13)14)8(6)10(18-19)12(15,16)17/h5,9H,2-4H2,1H3
InChIKeyOYRDQBUIMPIVBK-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
Ethyl 2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa(3,4)cyclopenta(1,2-c)pyrazol-1-yl)acetate
CID 139533037
Ethyl 2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186870
ethyl 2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186946
(3bS,4aR)-5,5-Difluoro-3b,4,4a,5-tetrahydro-3-(trifluoromethyl)-1H-cyclopropa(3,4)cyclopenta(1,2-c)pyrazole-1-acetic acid
CID 90281286
(3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 3133626
1-Methylethyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788047
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
ethyl 2-(3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-2(4H)-yl)acetate
CID 71184930
ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
CID 71185102
2-(5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 71186730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The IUPAC name of ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 71186907) is ethyl 2-[3,3-difluoro-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-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The canonical SMILES for ethyl 2-[3,3-difluoro-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)c2c1CC1C2C1(F)F.
What is the InChIKey of ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The InChIKey is OYRDQBUIMPIVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-6-3-5-9(11(5,13)14)8(6)10(18-19)12(15,16)17/h5,9H,2-4H2,1H3.
What are the key properties of ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate has a molecular weight of 310.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 71186907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).