4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene

C17H14ClFOS — CID 22171187

IUPAC4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
SMILESFc1cc2c(OC(CCCl)c3ccccc3)cccc2s1
InChIInChI=1S/C17H14ClFOS/c18-10-9-14(12-5-2-1-3-6-12)20-15-7-4-8-16-13(15)11-17(19)21-16/h1-8,11,14H,9-10H2
InChIKeyAPBGLKNOUGJJBH-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.79
Rot. Bonds5

About 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene

4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene (PubChem CID 22171187) has the molecular formula C17H14ClFOS and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene.

Molecular Properties

Compound Name4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
PubChem CID22171187
Molecular FormulaC17H14ClFOS
Molecular Weight320.82 g/mol
Exact Mass320.04
IUPAC Name4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene
SMILESFc1cc2c(OC(CCCl)c3ccccc3)cccc2s1
InChIInChI=1S/C17H14ClFOS/c18-10-9-14(12-5-2-1-3-6-12)20-15-7-4-8-16-13(15)11-17(19)21-16/h1-8,11,14H,9-10H2
InChIKeyAPBGLKNOUGJJBH-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene?
The IUPAC name of 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene (CID 22171187) is 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene.
What is the SMILES notation for 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene?
The canonical SMILES for 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene is Fc1cc2c(OC(CCCl)c3ccccc3)cccc2s1.
What is the InChIKey of 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene?
The InChIKey is APBGLKNOUGJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFOS/c18-10-9-14(12-5-2-1-3-6-12)20-15-7-4-8-16-13(15)11-17(19)21-16/h1-8,11,14H,9-10H2.
What are the key properties of 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene?
4-(3-chloro-1-phenylpropoxy)-2-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 4-(3-chloro-1-phenylpropoxy)-2-fluoro-1-benzothiophene is sourced from PubChem (CID 22171187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).