2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C11H9F5N2O2 — CID 155337329

IUPAC2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCC1C2c3c(C(F)(F)F)nn(CC(=O)O)c3C(F)(F)C12
InChIInChI=1S/C11H9F5N2O2/c1-3-5-6-8(11(14,15)16)17-18(2-4(19)20)9(6)10(12,13)7(3)5/h3,5,7H,2H2,1H3,(H,19,20)
InChIKeyMLFQFNKPZKPENP-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.44
Rot. Bonds2

About 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 155337329) has the molecular formula C11H9F5N2O2 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID155337329
Molecular FormulaC11H9F5N2O2
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Name2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCC1C2c3c(C(F)(F)F)nn(CC(=O)O)c3C(F)(F)C12
InChIInChI=1S/C11H9F5N2O2/c1-3-5-6-8(11(14,15)16)17-18(2-4(19)20)9(6)10(12,13)7(3)5/h3,5,7H,2H2,1H3,(H,19,20)
InChIKeyMLFQFNKPZKPENP-UHFFFAOYSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
2-[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 25247830
2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid
CID 71185089
(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 118971750
3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
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
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 90281289
2-[(3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-[3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
CID 174294543
2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 146597772
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[(1S)-1-[[2-[(2S,3R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 170248615
2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 168914516
2-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 79872710

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 155337329) is 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is CC1C2c3c(C(F)(F)F)nn(CC(=O)O)c3C(F)(F)C12.
What is the InChIKey of 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is MLFQFNKPZKPENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O2/c1-3-5-6-8(11(14,15)16)17-18(2-4(19)20)9(6)10(12,13)7(3)5/h3,5,7H,2H2,1H3,(H,19,20).
What are the key properties of 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 296.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 155337329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).