4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene

C16H13FOS — CID 117170884

IUPAC4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene
SMILESCc1ccccc1OCc1csc2cccc(F)c12
InChIInChI=1S/C16H13FOS/c1-11-5-2-3-7-14(11)18-9-12-10-19-15-8-4-6-13(17)16(12)15/h2-8,10H,9H2,1H3
InChIKeyBWNLREPMWBPYLA-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.93
Rot. Bonds3

About 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene

4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene (PubChem CID 117170884) has the molecular formula C16H13FOS and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene
PubChem CID117170884
Molecular FormulaC16H13FOS
Molecular Weight272.34 g/mol
Exact Mass272.07
IUPAC Name4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene
SMILESCc1ccccc1OCc1csc2cccc(F)c12
InChIInChI=1S/C16H13FOS/c1-11-5-2-3-7-14(11)18-9-12-10-19-15-8-4-6-13(17)16(12)15/h2-8,10H,9H2,1H3
InChIKeyBWNLREPMWBPYLA-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-yl]methanamine
CID 117170781
1-fluoro-2-[(2-methylphenyl)methoxy]benzene
CID 60627765
ethane;4-fluoro-3-methyl-1-benzothiophene
CID 176569094
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170889
3-(ethoxymethyl)-4-methyl-1-benzothiophene
CID 117184524
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
CID 11208073
7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzofuran
CID 117181030
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926
2-(4-fluoro-1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 176716325
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170932
3-[(2-fluorophenoxy)methyl]-1-benzothiophen-5-amine
CID 117174712

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene (CID 117170884) is 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene is Cc1ccccc1OCc1csc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene?
The InChIKey is BWNLREPMWBPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FOS/c1-11-5-2-3-7-14(11)18-9-12-10-19-15-8-4-6-13(17)16(12)15/h2-8,10H,9H2,1H3.
What are the key properties of 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene?
4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene has a molecular weight of 272.34 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 117170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).