2-(bromomethyl)-3,5-difluoro-1-benzothiophene

C9H5BrF2S — CID 131223463

IUPAC2-(bromomethyl)-3,5-difluoro-1-benzothiophene
SMILESFc1ccc2sc(CBr)c(F)c2c1
InChIInChI=1S/C9H5BrF2S/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3H,4H2
InChIKeyXPVRBXOZTYVWSB-UHFFFAOYSA-N
MW263.11 g/mol
LogP4.07
Rot. Bonds1

About 2-(bromomethyl)-3,5-difluoro-1-benzothiophene

2-(bromomethyl)-3,5-difluoro-1-benzothiophene (PubChem CID 131223463) has the molecular formula C9H5BrF2S and a molecular weight of 263.11 g/mol. Its IUPAC name is 2-(bromomethyl)-3,5-difluoro-1-benzothiophene.

Molecular Properties

Compound Name2-(bromomethyl)-3,5-difluoro-1-benzothiophene
PubChem CID131223463
Molecular FormulaC9H5BrF2S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name2-(bromomethyl)-3,5-difluoro-1-benzothiophene
SMILESFc1ccc2sc(CBr)c(F)c2c1
InChIInChI=1S/C9H5BrF2S/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3H,4H2
InChIKeyXPVRBXOZTYVWSB-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
N-[(5-fluoro-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378033
(3-fluoro-5-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130827118
3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
CID 130971721
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
2-(5-fluoro-2-methyl-1-benzothiophen-3-yl)ethanamine
CID 83909343
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
2-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130788515
5-fluoro-2,3-di(propan-2-yl)-1-benzothiophene
CID 58128812
3-ethyl-5-fluoro-1-benzothiophene-2-carbaldehyde
CID 130814481
5-(bromomethyl)-2-fluoro-3-iodo-1-benzothiophene
CID 130925722

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,5-difluoro-1-benzothiophene?
The IUPAC name of 2-(bromomethyl)-3,5-difluoro-1-benzothiophene (CID 131223463) is 2-(bromomethyl)-3,5-difluoro-1-benzothiophene.
What is the SMILES notation for 2-(bromomethyl)-3,5-difluoro-1-benzothiophene?
The canonical SMILES for 2-(bromomethyl)-3,5-difluoro-1-benzothiophene is Fc1ccc2sc(CBr)c(F)c2c1.
What is the InChIKey of 2-(bromomethyl)-3,5-difluoro-1-benzothiophene?
The InChIKey is XPVRBXOZTYVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2S/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-3,5-difluoro-1-benzothiophene?
2-(bromomethyl)-3,5-difluoro-1-benzothiophene has a molecular weight of 263.11 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,5-difluoro-1-benzothiophene is sourced from PubChem (CID 131223463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).