11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

C11H8BrF3N4O2 — CID 156540118

IUPAC11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C(F)(F)F)CN(C(=O)O)c2cnc3cc(Br)nn3c21
InChIInChI=1S/C11H8BrF3N4O2/c1-10(11(13,14)15)4-18(9(20)21)5-3-16-7-2-6(12)17-19(7)8(5)10/h2-3H,4H2,1H3,(H,20,21)
InChIKeyFWEYAPQDBFMBEZ-UHFFFAOYSA-N
MW365.11 g/mol
LogP2.81
Rot. Bonds

About 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 156540118) has the molecular formula C11H8BrF3N4O2 and a molecular weight of 365.11 g/mol. Its IUPAC name is 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID156540118
Molecular FormulaC11H8BrF3N4O2
Molecular Weight365.11 g/mol
Exact Mass363.98
IUPAC Name11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C(F)(F)F)CN(C(=O)O)c2cnc3cc(Br)nn3c21
InChIInChI=1S/C11H8BrF3N4O2/c1-10(11(13,14)15)4-18(9(20)21)5-3-16-7-2-6(12)17-19(7)8(5)10/h2-3H,4H2,1H3,(H,20,21)
InChIKeyFWEYAPQDBFMBEZ-UHFFFAOYSA-N
XLogP2.81
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid with MolForge

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Related Compounds

11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170661524
(3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539576
11-chloro-N-[2-(difluoromethyl)-6-fluoro-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539762
(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539654
N-[6-(difluoromethyl)-3-methylpyridazin-4-yl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170661446
(3R)-11-chloro-N-[6-(difluoromethyl)pyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539474
(3R)-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539659
11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170661530
(3R)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539882
(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539363
(3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539418
(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156540124

Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The IUPAC name of 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 156540118) is 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.
What is the SMILES notation for 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The canonical SMILES for 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is CC1(C(F)(F)F)CN(C(=O)O)c2cnc3cc(Br)nn3c21.
What is the InChIKey of 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is FWEYAPQDBFMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O2/c1-10(11(13,14)15)4-18(9(20)21)5-3-16-7-2-6(12)17-19(7)8(5)10/h2-3H,4H2,1H3,(H,20,21).
What are the key properties of 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 365.11 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 156540118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).