methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate

C16H19F3N2O2 — CID 165112667

IUPACmethyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2NNC3CC(C(F)(F)F)CCC32)cc1
InChIInChI=1S/C16H19F3N2O2/c1-23-15(22)10-4-2-9(3-5-10)14-12-7-6-11(16(17,18)19)8-13(12)20-21-14/h2-5,11-14,20-21H,6-8H2,1H3
InChIKeyDOQQRBSZMRJLTN-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.97
Rot. Bonds2

About methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate

methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate (PubChem CID 165112667) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate
PubChem CID165112667
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Namemethyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2NNC3CC(C(F)(F)F)CCC32)cc1
InChIInChI=1S/C16H19F3N2O2/c1-23-15(22)10-4-2-9(3-5-10)14-12-7-6-11(16(17,18)19)8-13(12)20-21-14/h2-5,11-14,20-21H,6-8H2,1H3
InChIKeyDOQQRBSZMRJLTN-UHFFFAOYSA-N
XLogP2.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate (CID 165112667) is methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate is COC(=O)c1ccc(C2NNC3CC(C(F)(F)F)CCC32)cc1.
What is the InChIKey of methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate?
The InChIKey is DOQQRBSZMRJLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-23-15(22)10-4-2-9(3-5-10)14-12-7-6-11(16(17,18)19)8-13(12)20-21-14/h2-5,11-14,20-21H,6-8H2,1H3.
What are the key properties of methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate?
methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate has a molecular weight of 328.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate is sourced from PubChem (CID 165112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).