7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene

C17H14ClFOS — CID 22171170

IUPAC7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
SMILESFc1ccc(OC(CCCl)c2ccccc2)c2sccc12
InChIInChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-16-7-6-14(19)13-9-11-21-17(13)16/h1-7,9,11,15H,8,10H2
InChIKeyBHHJUIBAZBWIOI-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.79
Rot. Bonds5

About 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene

7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene (PubChem CID 22171170) has the molecular formula C17H14ClFOS and a molecular weight of 320.82 g/mol. Its IUPAC name is 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene.

Molecular Properties

Compound Name7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
PubChem CID22171170
Molecular FormulaC17H14ClFOS
Molecular Weight320.82 g/mol
Exact Mass320.04
IUPAC Name7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
SMILESFc1ccc(OC(CCCl)c2ccccc2)c2sccc12
InChIInChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-16-7-6-14(19)13-9-11-21-17(13)16/h1-7,9,11,15H,8,10H2
InChIKeyBHHJUIBAZBWIOI-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.79
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

3-(4-Chlorophenoxy)-1-benzothiophene
CID 11322943
3-(4-Fluorophenoxy)-1-benzothiophene
CID 11817399
3-Phenoxy-1-benzothiophene
CID 12190826
5-(2-Chloroethoxy)-1-benzothiophene
CID 57428880
5-(2,2,2-Trifluoroethoxy)-1-benzothiophene
CID 162400656
4-Fluoro-7-(3-iodo-1-phenylpropoxy)-2,3-dihydro-1-benzothiophene
CID 17981917
3-(2,4-Difluorophenoxy)-1-benzothiophene
CID 18330466
5-Ethoxy-2-fluoro-1-benzothiophene
CID 20454758
5-Fluoro-7-methoxy-1-benzothiophene
CID 22171159
3-Chloro-4-fluoro-7-methoxy-1-benzothiophene
CID 22171173
3-[(4-Fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine
CID 22171177
7-(3-Chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
CID 22171181

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The IUPAC name of 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene (CID 22171170) is 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene.
What is the SMILES notation for 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The canonical SMILES for 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene is Fc1ccc(OC(CCCl)c2ccccc2)c2sccc12.
What is the InChIKey of 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
The InChIKey is BHHJUIBAZBWIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-16-7-6-14(19)13-9-11-21-17(13)16/h1-7,9,11,15H,8,10H2.
What are the key properties of 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene?
7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene has a molecular weight of 320.82 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene is sourced from PubChem (CID 22171170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).