4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol

C9H5F3OS — CID 131146472

IUPAC4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol
SMILESOc1c(F)sc2cccc(C(F)F)c12
InChIInChI=1S/C9H5F3OS/c10-8(11)4-2-1-3-5-6(4)7(13)9(12)14-5/h1-3,8,13H
InChIKeyJDOLRTLDZWTUTB-UHFFFAOYSA-N
MW218.20 g/mol
LogP3.68
Rot. Bonds1

About 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol

4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol (PubChem CID 131146472) has the molecular formula C9H5F3OS and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol
PubChem CID131146472
Molecular FormulaC9H5F3OS
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol
SMILESOc1c(F)sc2cccc(C(F)F)c12
InChIInChI=1S/C9H5F3OS/c10-8(11)4-2-1-3-5-6(4)7(13)9(12)14-5/h1-3,8,13H
InChIKeyJDOLRTLDZWTUTB-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-1-benzothiophen-2-ol
CID 131053776
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
1-(difluoromethyl)-8-fluoronaphthalene
CID 118841607
2-(difluoromethyl)phenol
CID 21386914
2-bromo-4-(difluoromethyl)-1,3-benzothiazole
CID 141261233
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711
3,4-dichloro-2-fluoro-1-benzothiophene
CID 130870260
4-iodo-3-methyl-1-benzothiophen-2-ol
CID 130987143
[8-(difluoromethyl)naphthalen-1-yl]methanol
CID 118847242
4-(difluoromethyl)-1,2-benzothiazole
CID 121231915
2,3-difluoro-5-methyl-1-benzothiophen-4-ol
CID 170441417
9-chlorodibenzothiophen-4-ol
CID 166591681

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol (CID 131146472) is 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol is Oc1c(F)sc2cccc(C(F)F)c12.
What is the InChIKey of 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol?
The InChIKey is JDOLRTLDZWTUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3OS/c10-8(11)4-2-1-3-5-6(4)7(13)9(12)14-5/h1-3,8,13H.
What are the key properties of 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol?
4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol has a molecular weight of 218.20 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol is sourced from PubChem (CID 131146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).