ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

C12H11F5N2O2 — CID 139533037

IUPACethyl 2-[(2S,4R)-5,5-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)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-10-8(9(18-19)12(15,16)17)5-3-6(5)11(10,13)14/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyNZFDBBDMUNNDPA-NTSWFWBYSA-N
MW310.22 g/mol
LogP2.67
Rot. Bonds3

About ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 139533037) has the molecular formula C12H11F5N2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
PubChem CID139533037
Molecular FormulaC12H11F5N2O2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-[(2S,4R)-5,5-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)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-10-8(9(18-19)12(15,16)17)5-3-6(5)11(10,13)14/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyNZFDBBDMUNNDPA-NTSWFWBYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-5,5-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-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 139533037) is ethyl 2-[(2S,4R)-5,5-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-[(2S,4R)-5,5-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-[(2S,4R)-5,5-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)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The InChIKey is NZFDBBDMUNNDPA-NTSWFWBYSA-N. The full InChI is InChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-10-8(9(18-19)12(15,16)17)5-3-6(5)11(10,13)14/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
ethyl 2-[(2S,4R)-5,5-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 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 139533037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).