3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol

C9H5BrF2OS — CID 131096713

IUPAC3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(Br)c(C(F)F)sc2c1
InChIInChI=1S/C9H5BrF2OS/c10-7-5-2-1-4(13)3-6(5)14-8(7)9(11)12/h1-3,9,13H
InChIKeyMAFXJGFVGQDHHA-UHFFFAOYSA-N
MW279.11 g/mol
LogP4.31
Rot. Bonds1

About 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol

3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol (PubChem CID 131096713) has the molecular formula C9H5BrF2OS and a molecular weight of 279.11 g/mol. Its IUPAC name is 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol
PubChem CID131096713
Molecular FormulaC9H5BrF2OS
Molecular Weight279.11 g/mol
Exact Mass277.92
IUPAC Name3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(Br)c(C(F)F)sc2c1
InChIInChI=1S/C9H5BrF2OS/c10-7-5-2-1-4(13)3-6(5)14-8(7)9(11)12/h1-3,9,13H
InChIKeyMAFXJGFVGQDHHA-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol?
The IUPAC name of 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol (CID 131096713) is 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol?
The canonical SMILES for 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol is Oc1ccc2c(Br)c(C(F)F)sc2c1.
What is the InChIKey of 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol?
The InChIKey is MAFXJGFVGQDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2OS/c10-7-5-2-1-4(13)3-6(5)14-8(7)9(11)12/h1-3,9,13H.
What are the key properties of 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol?
3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol has a molecular weight of 279.11 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 131096713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).