4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile

C15H13FN2S — CID 62842154

IUPAC4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
SMILESN#CC1(Nc2ccccc2F)CCCc2sccc21
InChIInChI=1S/C15H13FN2S/c16-12-4-1-2-5-13(12)18-15(10-17)8-3-6-14-11(15)7-9-19-14/h1-2,4-5,7,9,18H,3,6,8H2
InChIKeyYYDOPYUWYAUYLH-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.05
Rot. Bonds2

About 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile

4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile (PubChem CID 62842154) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
PubChem CID62842154
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
SMILESN#CC1(Nc2ccccc2F)CCCc2sccc21
InChIInChI=1S/C15H13FN2S/c16-12-4-1-2-5-13(12)18-15(10-17)8-3-6-14-11(15)7-9-19-14/h1-2,4-5,7,9,18H,3,6,8H2
InChIKeyYYDOPYUWYAUYLH-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The IUPAC name of 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile (CID 62842154) is 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile is N#CC1(Nc2ccccc2F)CCCc2sccc21.
What is the InChIKey of 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The InChIKey is YYDOPYUWYAUYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c16-12-4-1-2-5-13(12)18-15(10-17)8-3-6-14-11(15)7-9-19-14/h1-2,4-5,7,9,18H,3,6,8H2.
What are the key properties of 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 62842154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).