2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol

C22H16F4N4O — CID 143689485

IUPAC2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol
SMILES[H]/N=C/c1cc(C(O)(c2[nH]nc3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H16F4N4O/c23-15-6-8-16(9-7-15)28-18-10-5-14(11-13(18)12-27)21(31,22(24,25)26)20-17-3-1-2-4-19(17)29-30-20/h1-12,27-28,31H,(H,29,30)/b27-12+
InChIKeyYTKSKVBSZCOJLJ-KKMKTNMSSA-N
MW428.39 g/mol
LogP5.24
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol

2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol (PubChem CID 143689485) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol
PubChem CID143689485
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol
SMILES[H]/N=C/c1cc(C(O)(c2[nH]nc3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H16F4N4O/c23-15-6-8-16(9-7-15)28-18-10-5-14(11-13(18)12-27)21(31,22(24,25)26)20-17-3-1-2-4-19(17)29-30-20/h1-12,27-28,31H,(H,29,30)/b27-12+
InChIKeyYTKSKVBSZCOJLJ-KKMKTNMSSA-N
XLogP5.24
TPSA84.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol (CID 143689485) is 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol is [H]/N=C/c1cc(C(O)(c2[nH]nc3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol?
The InChIKey is YTKSKVBSZCOJLJ-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H16F4N4O/c23-15-6-8-16(9-7-15)28-18-10-5-14(11-13(18)12-27)21(31,22(24,25)26)20-17-3-1-2-4-19(17)29-30-20/h1-12,27-28,31H,(H,29,30)/b27-12+.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol?
2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol has a molecular weight of 428.39 g/mol, XLogP of 5.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-(2H-indazol-3-yl)ethanol is sourced from PubChem (CID 143689485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).