5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C17H12ClFOS — CID 81105629

IUPAC5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESFc1ccc2cc(C(Cl)c3ccc4c(c3)CCO4)sc2c1
InChIInChI=1S/C17H12ClFOS/c18-17(12-2-4-14-10(7-12)5-6-20-14)16-8-11-1-3-13(19)9-15(11)21-16/h1-4,7-9,17H,5-6H2
InChIKeyQESGFMMAFPLIQX-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.30
Rot. Bonds2

About 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 81105629) has the molecular formula C17H12ClFOS and a molecular weight of 318.80 g/mol. Its IUPAC name is 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID81105629
Molecular FormulaC17H12ClFOS
Molecular Weight318.80 g/mol
Exact Mass318.03
IUPAC Name5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESFc1ccc2cc(C(Cl)c3ccc4c(c3)CCO4)sc2c1
InChIInChI=1S/C17H12ClFOS/c18-17(12-2-4-14-10(7-12)5-6-20-14)16-8-11-1-3-13(19)9-15(11)21-16/h1-4,7-9,17H,5-6H2
InChIKeyQESGFMMAFPLIQX-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.30
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-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
5-[chloro(naphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430345
5-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 63430473
6-[chloro-(2-chloro-4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434838
5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61085337
1-(1-benzothiophen-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 61407015
5-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430140
5-[chloro-(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430181
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
5-[1-chloro-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 61086151
5-[chloro-(3-chloro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429924
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 81105629) is 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Fc1ccc2cc(C(Cl)c3ccc4c(c3)CCO4)sc2c1.
What is the InChIKey of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is QESGFMMAFPLIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFOS/c18-17(12-2-4-14-10(7-12)5-6-20-14)16-8-11-1-3-13(19)9-15(11)21-16/h1-4,7-9,17H,5-6H2.
What are the key properties of 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 318.80 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81105629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).