3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene

C16H11BrF2OS — CID 63441360

IUPAC3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
SMILESFC(F)Oc1ccccc1C(Br)c1csc2ccccc12
InChIInChI=1S/C16H11BrF2OS/c17-15(11-6-1-3-7-13(11)20-16(18)19)12-9-21-14-8-4-2-5-10(12)14/h1-9,15-16H
InChIKeyBSARBUFSNNNVGZ-UHFFFAOYSA-N
MW369.23 g/mol
LogP5.99
Rot. Bonds4

About 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene

3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene (PubChem CID 63441360) has the molecular formula C16H11BrF2OS and a molecular weight of 369.23 g/mol. Its IUPAC name is 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
PubChem CID63441360
Molecular FormulaC16H11BrF2OS
Molecular Weight369.23 g/mol
Exact Mass367.97
IUPAC Name3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
SMILESFC(F)Oc1ccccc1C(Br)c1csc2ccccc12
InChIInChI=1S/C16H11BrF2OS/c17-15(11-6-1-3-7-13(11)20-16(18)19)12-9-21-14-8-4-2-5-10(12)14/h1-9,15-16H
InChIKeyBSARBUFSNNNVGZ-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.23
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
CID 63443290
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 63435734
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63441042
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene (CID 63441360) is 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene is FC(F)Oc1ccccc1C(Br)c1csc2ccccc12.
What is the InChIKey of 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene?
The InChIKey is BSARBUFSNNNVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2OS/c17-15(11-6-1-3-7-13(11)20-16(18)19)12-9-21-14-8-4-2-5-10(12)14/h1-9,15-16H.
What are the key properties of 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene?
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene has a molecular weight of 369.23 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 63441360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).