2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile

C13H16F2N2S — CID 166533727

IUPAC2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
SMILESCCC(C)C1CCC(F)(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C13H16F2N2S/c1-3-7(2)8-4-5-13(14,15)11-10(8)9(6-16)12(17)18-11/h7-8H,3-5,17H2,1-2H3
InChIKeyVIBYLIMWWNMYMQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP4.22
Rot. Bonds2

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

2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile (PubChem CID 166533727) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
PubChem CID166533727
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
SMILESCCC(C)C1CCC(F)(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C13H16F2N2S/c1-3-7(2)8-4-5-13(14,15)11-10(8)9(6-16)12(17)18-11/h7-8H,3-5,17H2,1-2H3
InChIKeyVIBYLIMWWNMYMQ-UHFFFAOYSA-N
XLogP4.22
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
CID 166534138
2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170772024
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
CID 123534834
3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103423501
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
CID 162494835
2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 176926389
3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 106840057

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile (CID 166533727) is 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile is CCC(C)C1CCC(F)(F)c2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile?
The InChIKey is VIBYLIMWWNMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-3-7(2)8-4-5-13(14,15)11-10(8)9(6-16)12(17)18-11/h7-8H,3-5,17H2,1-2H3.
What are the key properties of 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile?
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile has a molecular weight of 270.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166533727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).