2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol

C15H9F3N2OS — CID 2320796

IUPAC2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol
SMILESOc1c(/N=N/c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)9-4-3-5-10(8-9)19-20-14-13(21)11-6-1-2-7-12(11)22-14/h1-8,21H/b20-19+
InChIKeyNYHCDJVMQQEXCF-FMQUCBEESA-N
MW322.31 g/mol
LogP6.04
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol

2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol (PubChem CID 2320796) has the molecular formula C15H9F3N2OS and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol
PubChem CID2320796
Molecular FormulaC15H9F3N2OS
Molecular Weight322.31 g/mol
Exact Mass322.04
IUPAC Name2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol
SMILESOc1c(/N=N/c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)9-4-3-5-10(8-9)19-20-14-13(21)11-6-1-2-7-12(11)22-14/h1-8,21H/b20-19+
InChIKeyNYHCDJVMQQEXCF-FMQUCBEESA-N
XLogP6.04
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(Phenyl-hydrazono)-benzo[b]thiophen-3-one
CID 917269
2-[2-(4-Methylphenyl)hydrazin-1-ylidene]-2,3-dihydro-1-benzothiophen-3-one
CID 916163
(2Z)-2-[1-(3-methylanilino)ethylidene]-1-benzothiophen-3-one
CID 917284
Benzoic acid, 3-[(3-oxobenzo[b]thien-2(3H)-ylidene)hydrazino]-
CID 870273
2-[[2-Chloro-5-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol
CID 1594593
2-Amino-5-fluoro-1-benzothiophen-3-ol
CID 130925716
2-[(2-Chlorophenyl)diazenyl]-7-fluoro-1-benzothiophen-3-ol
CID 137146356
(2Z)-2-[2-(3-bromophenyl)hydrazinylidene]-1-benzothiophen-3(2H)-one
CID 2247780
2-[(2-Fluorophenyl)iminomethyl]-1-benzothiophen-3-ol
CID 961583
1-Benzothiophene-2,3-dione 2-[(2,3,4,5,6-pentafluorophenyl)hydrazone]
CID 4863336
2-Amino-4-fluoro-1-benzothiophen-3-ol
CID 130820799
5-Amino-2-fluoro-1-benzothiophen-3-ol
CID 130821009

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol (CID 2320796) is 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol is Oc1c(/N=N/c2cccc(C(F)(F)F)c2)sc2ccccc12.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol?
The InChIKey is NYHCDJVMQQEXCF-FMQUCBEESA-N. The full InChI is InChI=1S/C15H9F3N2OS/c16-15(17,18)9-4-3-5-10(8-9)19-20-14-13(21)11-6-1-2-7-12(11)22-14/h1-8,21H/b20-19+.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol?
2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol has a molecular weight of 322.31 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]diazenyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 2320796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).