1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol

C12H9BrF2OS — CID 106941958

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2OS/c13-8-3-4-9(14)11(12(8)15)10(16)6-7-2-1-5-17-7/h1-5,10,16H,6H2
InChIKeyXKRVVAPPIIQUFP-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.06
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol

1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol (PubChem CID 106941958) has the molecular formula C12H9BrF2OS and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol
PubChem CID106941958
Molecular FormulaC12H9BrF2OS
Molecular Weight319.17 g/mol
Exact Mass317.95
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2OS/c13-8-3-4-9(14)11(12(8)15)10(16)6-7-2-1-5-17-7/h1-5,10,16H,6H2
InChIKeyXKRVVAPPIIQUFP-UHFFFAOYSA-N
XLogP4.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-thiophen-2-yl-1-(2,4,6-trifluorophenyl)ethanol
CID 65100301
1-(3-bromo-2,6-difluorophenyl)-2-(3-bromophenyl)ethanol
CID 106941936
1-(3,5-difluorophenyl)-2-thiophen-2-ylethanol
CID 62608803
1-(2-fluorophenyl)-2-thiophen-2-ylethanol
CID 62501519
1-(2,5-difluorophenyl)-2-thiophen-2-ylethanol
CID 62802428
1-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylethanol
CID 62607449
1-(3-bromo-2,6-difluorophenyl)-2-(3,4-dichlorophenyl)ethanol
CID 106941955
1-(2-fluoro-3-methylphenyl)-2-thiophen-2-ylethanol
CID 81477466
1-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylethanol
CID 64713103
2-[(3-bromo-2,6-difluorophenyl)methoxymethyl]thiophene
CID 106269960
1-(3-bromo-2,6-difluorophenyl)decan-1-ol
CID 106945067
1-(2-fluorophenyl)-3-thiophen-2-ylpropan-2-ol
CID 62500658

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol (CID 106941958) is 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol is OC(Cc1cccs1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol?
The InChIKey is XKRVVAPPIIQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2OS/c13-8-3-4-9(14)11(12(8)15)10(16)6-7-2-1-5-17-7/h1-5,10,16H,6H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol?
1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol has a molecular weight of 319.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-thiophen-2-ylethanol is sourced from PubChem (CID 106941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).