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

C17H14ClFS — CID 81104121

IUPAC2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCCc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1
InChIInChI=1S/C17H14ClFS/c1-2-11-3-5-12(6-4-11)17(18)16-9-13-7-8-14(19)10-15(13)20-16/h3-10,17H,2H2,1H3
InChIKeyLELMCFLUTYORFJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.93
Rot. Bonds3

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

2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81104121) has the molecular formula C17H14ClFS and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81104121
Molecular FormulaC17H14ClFS
Molecular Weight304.82 g/mol
Exact Mass304.05
IUPAC Name2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCCc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1
InChIInChI=1S/C17H14ClFS/c1-2-11-3-5-12(6-4-11)17(18)16-9-13-7-8-14(19)10-15(13)20-16/h3-10,17H,2H2,1H3
InChIKeyLELMCFLUTYORFJ-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81104853
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105638
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
5-[chloro-(6-fluoro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 81105629
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81114889
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104192
2-(6-fluoro-1-benzothiophen-2-yl)propan-1-ol
CID 117122437
2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104328
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-amine
CID 105017408

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene (CID 81104121) is 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene is CCc1ccc(C(Cl)c2cc3ccc(F)cc3s2)cc1.
What is the InChIKey of 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is LELMCFLUTYORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFS/c1-2-11-3-5-12(6-4-11)17(18)16-9-13-7-8-14(19)10-15(13)20-16/h3-10,17H,2H2,1H3.
What are the key properties of 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 304.82 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).