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

C22H12F5N3O — CID 46888443

IUPAC2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H12F5N3O/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28/h1-10,12,31H
InChIKeyDXRCWRDHBIVBIS-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.97
Rot. Bonds3

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

2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 46888443) has the molecular formula C22H12F5N3O and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
PubChem CID46888443
Molecular FormulaC22H12F5N3O
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Name2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H12F5N3O/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28/h1-10,12,31H
InChIKeyDXRCWRDHBIVBIS-UHFFFAOYSA-N
XLogP4.97
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
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-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile (CID 46888443) is 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile is N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is DXRCWRDHBIVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N3O/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28/h1-10,12,31H.
What are the key properties of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile?
2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 429.35 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 46888443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).