2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene

C16H11ClF2OS — CID 81105638

IUPAC2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1F
InChIInChI=1S/C16H11ClF2OS/c1-20-13-5-3-10(6-12(13)19)16(17)15-7-9-2-4-11(18)8-14(9)21-15/h2-8,16H,1H3
InChIKeyYZXHXQJYXMJSMV-UHFFFAOYSA-N
MW324.78 g/mol
LogP5.52
Rot. Bonds3

About 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene

2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81105638) has the molecular formula C16H11ClF2OS and a molecular weight of 324.78 g/mol. Its IUPAC name is 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81105638
Molecular FormulaC16H11ClF2OS
Molecular Weight324.78 g/mol
Exact Mass324.02
IUPAC Name2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1F
InChIInChI=1S/C16H11ClF2OS/c1-20-13-5-3-10(6-12(13)19)16(17)15-7-9-2-4-11(18)8-14(9)21-15/h2-8,16H,1H3
InChIKeyYZXHXQJYXMJSMV-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.78
LogP ≤ 55.52
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

2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
CID 81105626
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
4-[chloro-(4-iodophenyl)methyl]-2-fluoro-1-methoxybenzene
CID 63434160
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
1-(6-fluoro-1-benzothiophen-2-yl)-2-methoxyethanol
CID 115819038
(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104251
2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104192
(2-chloro-4-fluorophenyl)-(3-fluoro-4-methoxyphenyl)methanol
CID 61081471
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81105966

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene (CID 81105638) is 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene is COc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1F.
What is the InChIKey of 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is YZXHXQJYXMJSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2OS/c1-20-13-5-3-10(6-12(13)19)16(17)15-7-9-2-4-11(18)8-14(9)21-15/h2-8,16H,1H3.
What are the key properties of 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 324.78 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81105638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).