2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H15FN2S — CID 956449

IUPAC2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H15FN2S/c17-12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-1-2-4-15(13)20-16/h5-8,19H,1-4,10H2
InChIKeyBHUHIJOVKGGKND-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.25
Rot. Bonds3

About 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 956449) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID956449
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H15FN2S/c17-12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-1-2-4-15(13)20-16/h5-8,19H,1-4,10H2
InChIKeyBHUHIJOVKGGKND-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 956449) is 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(NCc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is BHUHIJOVKGGKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-1-2-4-15(13)20-16/h5-8,19H,1-4,10H2.
What are the key properties of 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 956449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).