3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile

C22H13F4N3O — CID 46888440

IUPAC3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C22H13F4N3O/c23-18-5-7-19(8-6-18)29-20-9-4-17(11-15(20)13-28-29)21(30,22(24,25)26)16-3-1-2-14(10-16)12-27/h1-11,13,30H
InChIKeyOTDHJAFYGINBKM-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.83
Rot. Bonds3

About 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile

3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 46888440) has the molecular formula C22H13F4N3O and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
PubChem CID46888440
Molecular FormulaC22H13F4N3O
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C22H13F4N3O/c23-18-5-7-19(8-6-18)29-20-9-4-17(11-15(20)13-28-29)21(30,22(24,25)26)16-3-1-2-14(10-16)12-27/h1-11,13,30H
InChIKeyOTDHJAFYGINBKM-UHFFFAOYSA-N
XLogP4.83
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile (CID 46888440) is 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile is N#Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1.
What is the InChIKey of 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is OTDHJAFYGINBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N3O/c23-18-5-7-19(8-6-18)29-20-9-4-17(11-15(20)13-28-29)21(30,22(24,25)26)16-3-1-2-14(10-16)12-27/h1-11,13,30H.
What are the key properties of 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 411.36 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 46888440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).