5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile

C10H9F4N3OS — CID 106296531

IUPAC5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC(F)(F)C(F)F)c(C#N)c1N
InChIInChI=1S/C10H9F4N3OS/c1-4(18)7-6(16)5(2-15)8(19-7)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3
InChIKeyLGYJVNHYJAOZPN-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.72
Rot. Bonds5

About 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile (PubChem CID 106296531) has the molecular formula C10H9F4N3OS and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
PubChem CID106296531
Molecular FormulaC10H9F4N3OS
Molecular Weight295.26 g/mol
Exact Mass295.04
IUPAC Name5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC(F)(F)C(F)F)c(C#N)c1N
InChIInChI=1S/C10H9F4N3OS/c1-4(18)7-6(16)5(2-15)8(19-7)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3
InChIKeyLGYJVNHYJAOZPN-UHFFFAOYSA-N
XLogP2.72
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514
3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxamide
CID 106296507
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
5-acetyl-4-amino-2-[(4-methylphenyl)methylamino]thiophene-3-carbonitrile
CID 103426327
3-amino-4-cyano-N-cyclopropyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425757
3-amino-4-cyano-5-(2,2-difluoroethylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103505773
4-amino-5-propanoyl-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxamide
CID 106296533
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
CID 103426505
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953
ethyl 3-amino-4-methoxy-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296512
5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
CID 106029461
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile (CID 106296531) is 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile is CC(=O)c1sc(NCC(F)(F)C(F)F)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile?
The InChIKey is LGYJVNHYJAOZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3OS/c1-4(18)7-6(16)5(2-15)8(19-7)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile has a molecular weight of 295.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 106296531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).