2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol

C23H19F3N2O2 — CID 15980732

IUPAC2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C
InChIInChI=1S/C23H19F3N2O2/c1-15-12-17(9-11-21(15)30-2)22(29,23(24,25)26)18-8-10-20-16(13-18)14-27-28(20)19-6-4-3-5-7-19/h3-14,29H,1-2H3
InChIKeyRHGDLNDDORNRKR-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.14
Rot. Bonds4

About 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol

2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980732) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980732
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C
InChIInChI=1S/C23H19F3N2O2/c1-15-12-17(9-11-21(15)30-2)22(29,23(24,25)26)18-8-10-20-16(13-18)14-27-28(20)19-6-4-3-5-7-19/h3-14,29H,1-2H3
InChIKeyRHGDLNDDORNRKR-UHFFFAOYSA-N
XLogP5.14
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol (CID 15980732) is 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol is COc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is RHGDLNDDORNRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-15-12-17(9-11-21(15)30-2)22(29,23(24,25)26)18-8-10-20-16(13-18)14-27-28(20)19-6-4-3-5-7-19/h3-14,29H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 412.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).