2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C12H15FN2S — CID 164878568

IUPAC2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H15FN2S/c1-7(2)12(13)5-3-4-9-10(12)8(6-14)11(15)16-9/h7H,3-5,15H2,1-2H3
InChIKeyAIKJEPFMSLRIQT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.36
Rot. Bonds1

About 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 164878568) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID164878568
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H15FN2S/c1-7(2)12(13)5-3-4-9-10(12)8(6-14)11(15)16-9/h7H,3-5,15H2,1-2H3
InChIKeyAIKJEPFMSLRIQT-UHFFFAOYSA-N
XLogP3.36
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 164878568) is 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(C)C1(F)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is AIKJEPFMSLRIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-7(2)12(13)5-3-4-9-10(12)8(6-14)11(15)16-9/h7H,3-5,15H2,1-2H3.
What are the key properties of 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-4-propan-2-yl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164878568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).