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

C10H9F3N2O2 — CID 71187019

IUPAC2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9-8-5-1-4(5)2-6(8)15(14-9)3-7(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyIGFBOZWGTAJTBG-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.65
Rot. Bonds2

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

2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 71187019) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID71187019
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9-8-5-1-4(5)2-6(8)15(14-9)3-7(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyIGFBOZWGTAJTBG-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
CID 653577
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
3-(Difluoromethyl)-5,6-dihydro-1(4H)-cyclopentapyrazoleacetic acid
CID 19614722
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
2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 71186722
Ethyl 2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186870
(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
2-[9'-(Trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetic acid
CID 134262959
(3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 3133626
2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]propanoic acid
CID 19616916
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424

Frequently Asked Questions

What is the IUPAC name of 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 71187019) is 2-[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-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1CC1CC21.
What is the InChIKey of 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is IGFBOZWGTAJTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)9-8-5-1-4(5)2-6(8)15(14-9)3-7(16)17/h4-5H,1-3H2,(H,16,17).
What are the key properties of 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 246.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 71187019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).