ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate

C16H21F3N2O2 — CID 71187025

IUPACethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(C)CCC2C1(C)C
InChIInChI=1S/C16H21F3N2O2/c1-5-23-10(22)8-21-13-11(12(20-21)16(17,18)19)9-6-7-15(13,4)14(9,2)3/h9H,5-8H2,1-4H3
InChIKeyQCGIDVAEFBGYLI-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.64
Rot. Bonds3

About ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate

ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate (PubChem CID 71187025) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate
PubChem CID71187025
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nameethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(C)CCC2C1(C)C
InChIInChI=1S/C16H21F3N2O2/c1-5-23-10(22)8-21-13-11(12(20-21)16(17,18)19)9-6-7-15(13,4)14(9,2)3/h9H,5-8H2,1-4H3
InChIKeyQCGIDVAEFBGYLI-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 3133626
Ethyl 2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate
CID 71186747
Ethyl 2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71186832
Ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71186859
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
2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 71187019
1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-acetic acid, 3-(difluoromethyl)-3b,4,4a,5-tetrahydro-, ethyl ester
CID 71187020
1,10,10-Trimethyl-3-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 71204395
Ethyl 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71204543
ethyl 2-(5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 86719783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate?
The IUPAC name of ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate (CID 71187025) is ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate?
The canonical SMILES for ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(C)CCC2C1(C)C.
What is the InChIKey of ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate?
The InChIKey is QCGIDVAEFBGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-5-23-10(22)8-21-13-11(12(20-21)16(17,18)19)9-6-7-15(13,4)14(9,2)3/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate?
ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate has a molecular weight of 330.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetate is sourced from PubChem (CID 71187025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).