1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one

C25H20F4N2O — CID 59251064

IUPAC1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one
SMILESCC(C)(C(=O)C(F)(F)F)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H20F4N2O/c1-24(2,23(32)25(27,28)29)22(16-6-4-3-5-7-16)17-8-13-21-18(14-17)15-30-31(21)20-11-9-19(26)10-12-20/h3-15,22H,1-2H3
InChIKeyLMDGISJDXKOCQQ-UHFFFAOYSA-N
MW440.44 g/mol
LogP6.45
Rot. Bonds5

About 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one

1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one (PubChem CID 59251064) has the molecular formula C25H20F4N2O and a molecular weight of 440.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one
PubChem CID59251064
Molecular FormulaC25H20F4N2O
Molecular Weight440.44 g/mol
Exact Mass440.15
IUPAC Name1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one
SMILESCC(C)(C(=O)C(F)(F)F)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H20F4N2O/c1-24(2,23(32)25(27,28)29)22(16-6-4-3-5-7-16)17-8-13-21-18(14-17)15-30-31(21)20-11-9-19(26)10-12-20/h3-15,22H,1-2H3
InChIKeyLMDGISJDXKOCQQ-UHFFFAOYSA-N
XLogP6.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one (CID 59251064) is 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one is CC(C)(C(=O)C(F)(F)F)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one?
The InChIKey is LMDGISJDXKOCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O/c1-24(2,23(32)25(27,28)29)22(16-6-4-3-5-7-16)17-8-13-21-18(14-17)15-30-31(21)20-11-9-19(26)10-12-20/h3-15,22H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one?
1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one has a molecular weight of 440.44 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-4-phenylbutan-2-one is sourced from PubChem (CID 59251064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).