1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide

C12H11F6NO3S — CID 161279554

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide
SMILESCC(=O)NCCc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11NOS.C4F6O2/c1-7(10)9-5-4-8-3-2-6-11-8;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,6H,4-5H2,1H3,(H,9,10);
InChIKeyVEXAHGURIPSJGQ-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.68
Rot. Bonds4

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 161279554) has the molecular formula C12H11F6NO3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide
PubChem CID161279554
Molecular FormulaC12H11F6NO3S
Molecular Weight363.28 g/mol
Exact Mass363.04
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide
SMILESCC(=O)NCCc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11NOS.C4F6O2/c1-7(10)9-5-4-8-3-2-6-11-8;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,6H,4-5H2,1H3,(H,9,10);
InChIKeyVEXAHGURIPSJGQ-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide (CID 161279554) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide is CC(=O)NCCc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is VEXAHGURIPSJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS.C4F6O2/c1-7(10)9-5-4-8-3-2-6-11-8;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,6H,4-5H2,1H3,(H,9,10);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 363.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 161279554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).