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

C17H14ClFOS — CID 81105966

IUPAC2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
SMILESCOc1cccc(CC(Cl)c2cc3ccc(F)cc3s2)c1
InChIInChI=1S/C17H14ClFOS/c1-20-14-4-2-3-11(7-14)8-15(18)17-9-12-5-6-13(19)10-16(12)21-17/h2-7,9-10,15H,8H2,1H3
InChIKeyHFAAPVKDXCGZPA-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.57
Rot. Bonds4

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

2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene (PubChem CID 81105966) has the molecular formula C17H14ClFOS and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
PubChem CID81105966
Molecular FormulaC17H14ClFOS
Molecular Weight320.82 g/mol
Exact Mass320.04
IUPAC Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
SMILESCOc1cccc(CC(Cl)c2cc3ccc(F)cc3s2)c1
InChIInChI=1S/C17H14ClFOS/c1-20-14-4-2-3-11(7-14)8-15(18)17-9-12-5-6-13(19)10-16(12)21-17/h2-7,9-10,15H,8H2,1H3
InChIKeyHFAAPVKDXCGZPA-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.57
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-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
CID 63544035
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63543173
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
4-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63543522
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
CID 65296547
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658
[1-(1-benzothiophen-2-yl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295339
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-(2,4-difluorophenyl)-2-(3-methoxyphenyl)ethanol
CID 61088668
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene (CID 81105966) is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene is COc1cccc(CC(Cl)c2cc3ccc(F)cc3s2)c1.
What is the InChIKey of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene?
The InChIKey is HFAAPVKDXCGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFOS/c1-20-14-4-2-3-11(7-14)8-15(18)17-9-12-5-6-13(19)10-16(12)21-17/h2-7,9-10,15H,8H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene?
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene has a molecular weight of 320.82 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81105966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).