2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol

C22H16F4N2O2 — CID 15980495

IUPAC2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C22H16F4N2O2/c1-30-20-10-8-16(12-18(20)23)21(29,22(24,25)26)15-7-9-19-14(11-15)13-27-28(19)17-5-3-2-4-6-17/h2-13,29H,1H3
InChIKeyURQXQUIFTXSZQX-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.97
Rot. Bonds4

About 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol

2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980495) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980495
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C22H16F4N2O2/c1-30-20-10-8-16(12-18(20)23)21(29,22(24,25)26)15-7-9-19-14(11-15)13-27-28(19)17-5-3-2-4-6-17/h2-13,29H,1H3
InChIKeyURQXQUIFTXSZQX-UHFFFAOYSA-N
XLogP4.97
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.97
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-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol (CID 15980495) is 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol is COc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is URQXQUIFTXSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c1-30-20-10-8-16(12-18(20)23)21(29,22(24,25)26)15-7-9-19-14(11-15)13-27-28(19)17-5-3-2-4-6-17/h2-13,29H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 416.37 g/mol, XLogP of 4.97, 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-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).