2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol

C22H16Cl3F3N2O2 — CID 162582556

IUPAC2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol
SMILESOC(COc1c(Cl)cc(Cl)cc1Cl)(c1ccc2c(cnn2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl3F3N2O2/c23-15-9-17(24)20(18(25)10-15)32-12-21(31,22(26,27)28)14-6-7-19-13(8-14)11-29-30(19)16-4-2-1-3-5-16/h2,4-11,31H,1,3,12H2
InChIKeyGICFMQNWDWENST-UHFFFAOYSA-N
MW503.74 g/mol
LogP7.02
Rot. Bonds5

About 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol

2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol (PubChem CID 162582556) has the molecular formula C22H16Cl3F3N2O2 and a molecular weight of 503.74 g/mol. Its IUPAC name is 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol
PubChem CID162582556
Molecular FormulaC22H16Cl3F3N2O2
Molecular Weight503.74 g/mol
Exact Mass502.02
IUPAC Name2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol
SMILESOC(COc1c(Cl)cc(Cl)cc1Cl)(c1ccc2c(cnn2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl3F3N2O2/c23-15-9-17(24)20(18(25)10-15)32-12-21(31,22(26,27)28)14-6-7-19-13(8-14)11-29-30(19)16-4-2-1-3-5-16/h2,4-11,31H,1,3,12H2
InChIKeyGICFMQNWDWENST-UHFFFAOYSA-N
XLogP7.02
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.74
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol?
The IUPAC name of 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol (CID 162582556) is 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol.
What is the SMILES notation for 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol?
The canonical SMILES for 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol is OC(COc1c(Cl)cc(Cl)cc1Cl)(c1ccc2c(cnn2C2=CCCC=C2)c1)C(F)(F)F.
What is the InChIKey of 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol?
The InChIKey is GICFMQNWDWENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F3N2O2/c23-15-9-17(24)20(18(25)10-15)32-12-21(31,22(26,27)28)14-6-7-19-13(8-14)11-29-30(19)16-4-2-1-3-5-16/h2,4-11,31H,1,3,12H2.
What are the key properties of 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol?
2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol has a molecular weight of 503.74 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol is sourced from PubChem (CID 162582556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).