4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C13H17BF3NO3S — CID 140766285

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NCC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3S/c1-11(2)12(3,4)21-14(20-11)8-5-9(22-6-8)10(19)18-7-13(15,16)17/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyVUXNLPQBTBXFEJ-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.34
Rot. Bonds3

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 140766285) has the molecular formula C13H17BF3NO3S and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID140766285
Molecular FormulaC13H17BF3NO3S
Molecular Weight335.16 g/mol
Exact Mass335.10
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NCC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3S/c1-11(2)12(3,4)21-14(20-11)8-5-9(22-6-8)10(19)18-7-13(15,16)17/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyVUXNLPQBTBXFEJ-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 140766285) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CC1(C)OB(c2csc(C(=O)NCC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is VUXNLPQBTBXFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3S/c1-11(2)12(3,4)21-14(20-11)8-5-9(22-6-8)10(19)18-7-13(15,16)17/h5-6H,7H2,1-4H3,(H,18,19).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 335.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 140766285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).