3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol

C18H14Cl2F3N3O — CID 3406279

IUPAC3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol
SMILESCC(C)n1c(O)c(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21
InChIInChI=1S/C18H14Cl2F3N3O/c1-9(2)26-14-6-4-3-5-11(14)15(17(26)27)24-25-16-12(19)7-10(8-13(16)20)18(21,22)23/h3-9,27H,1-2H3/b25-24+
InChIKeyYFAYJTOEMHCZFC-OCOZRVBESA-N
MW416.23 g/mol
LogP7.67
Rot. Bonds3

About 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol

3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol (PubChem CID 3406279) has the molecular formula C18H14Cl2F3N3O and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol
PubChem CID3406279
Molecular FormulaC18H14Cl2F3N3O
Molecular Weight416.23 g/mol
Exact Mass415.05
IUPAC Name3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol
SMILESCC(C)n1c(O)c(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21
InChIInChI=1S/C18H14Cl2F3N3O/c1-9(2)26-14-6-4-3-5-11(14)15(17(26)27)24-25-16-12(19)7-10(8-13(16)20)18(21,22)23/h3-9,27H,1-2H3/b25-24+
InChIKeyYFAYJTOEMHCZFC-OCOZRVBESA-N
XLogP7.67
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol?
The IUPAC name of 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol (CID 3406279) is 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol.
What is the SMILES notation for 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol?
The canonical SMILES for 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol is CC(C)n1c(O)c(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21.
What is the InChIKey of 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol?
The InChIKey is YFAYJTOEMHCZFC-OCOZRVBESA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O/c1-9(2)26-14-6-4-3-5-11(14)15(17(26)27)24-25-16-12(19)7-10(8-13(16)20)18(21,22)23/h3-9,27H,1-2H3/b25-24+.
What are the key properties of 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol?
3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol has a molecular weight of 416.23 g/mol, XLogP of 7.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol is sourced from PubChem (CID 3406279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).