1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone

C19H23F3N2O3 — CID 2916993

IUPAC1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H23F3N2O3/c1-11-8-12(2)17(13(3)9-11)27-10-16(25)24-18(26,19(20,21)22)14-6-4-5-7-15(14)23-24/h8-9,14,26H,4-7,10H2,1-3H3
InChIKeyIGDWWHFQEPTYES-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.63
Rot. Bonds3

About 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone

1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone (PubChem CID 2916993) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
PubChem CID2916993
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H23F3N2O3/c1-11-8-12(2)17(13(3)9-11)27-10-16(25)24-18(26,19(20,21)22)14-6-4-5-7-15(14)23-24/h8-9,14,26H,4-7,10H2,1-3H3
InChIKeyIGDWWHFQEPTYES-UHFFFAOYSA-N
XLogP3.63
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone (CID 2916993) is 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone is Cc1cc(C)c(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)c(C)c1.
What is the InChIKey of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The InChIKey is IGDWWHFQEPTYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-11-8-12(2)17(13(3)9-11)27-10-16(25)24-18(26,19(20,21)22)14-6-4-5-7-15(14)23-24/h8-9,14,26H,4-7,10H2,1-3H3.
What are the key properties of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone has a molecular weight of 384.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 2916993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).