3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile

C15H9F6N3O — CID 166892010

IUPAC3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-n2nc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1
InChIInChI=1S/C15H9F6N3O/c16-8-3-7(6-22)4-9(5-8)24-10-1-2-14(17,18)13(25)11(10)12(23-24)15(19,20)21/h3-5,13,25H,1-2H2
InChIKeyLEFPFQLWSYWVKC-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.52
Rot. Bonds1

About 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile

3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile (PubChem CID 166892010) has the molecular formula C15H9F6N3O and a molecular weight of 361.25 g/mol. Its IUPAC name is 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile
PubChem CID166892010
Molecular FormulaC15H9F6N3O
Molecular Weight361.25 g/mol
Exact Mass361.06
IUPAC Name3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-n2nc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1
InChIInChI=1S/C15H9F6N3O/c16-8-3-7(6-22)4-9(5-8)24-10-1-2-14(17,18)13(25)11(10)12(23-24)15(19,20)21/h3-5,13,25H,1-2H2
InChIKeyLEFPFQLWSYWVKC-UHFFFAOYSA-N
XLogP3.52
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile (CID 166892010) is 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-n2nc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1.
What is the InChIKey of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile?
The InChIKey is LEFPFQLWSYWVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O/c16-8-3-7(6-22)4-9(5-8)24-10-1-2-14(17,18)13(25)11(10)12(23-24)15(19,20)21/h3-5,13,25H,1-2H2.
What are the key properties of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile?
3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile has a molecular weight of 361.25 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 166892010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).