4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide

C16H23BF3NO3S — CID 68777058

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F
InChIInChI=1S/C16H23BF3NO3S/c1-9(2)12(16(18,19)20)21-13(22)11-7-10(8-25-11)17-23-14(3,4)15(5,6)24-17/h7-9,12H,1-6H3,(H,21,22)/t12-/m1/s1
InChIKeyPPXQHTKAULSFFM-GFCCVEGCSA-N
MW377.24 g/mol
LogP3.36
Rot. Bonds4

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide (PubChem CID 68777058) has the molecular formula C16H23BF3NO3S and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
PubChem CID68777058
Molecular FormulaC16H23BF3NO3S
Molecular Weight377.24 g/mol
Exact Mass377.14
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F
InChIInChI=1S/C16H23BF3NO3S/c1-9(2)12(16(18,19)20)21-13(22)11-7-10(8-25-11)17-23-14(3,4)15(5,6)24-17/h7-9,12H,1-6H3,(H,21,22)/t12-/m1/s1
InChIKeyPPXQHTKAULSFFM-GFCCVEGCSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.36
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-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide (CID 68777058) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide is CC(C)[C@@H](NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The InChIKey is PPXQHTKAULSFFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23BF3NO3S/c1-9(2)12(16(18,19)20)21-13(22)11-7-10(8-25-11)17-23-14(3,4)15(5,6)24-17/h7-9,12H,1-6H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide has a molecular weight of 377.24 g/mol, XLogP of 3.36, 4 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-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 68777058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).