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

C14H19BF3NO3S — CID 140766287

IUPAC5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF3NO3S/c1-8-9(15-21-12(2,3)13(4,5)22-15)6-10(23-8)11(20)19-7-14(16,17)18/h6H,7H2,1-5H3,(H,19,20)
InChIKeyAKKWBLSWSQRDTL-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.65
Rot. Bonds3

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

5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 140766287) has the molecular formula C14H19BF3NO3S and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID140766287
Molecular FormulaC14H19BF3NO3S
Molecular Weight349.18 g/mol
Exact Mass349.11
IUPAC Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF3NO3S/c1-8-9(15-21-12(2,3)13(4,5)22-15)6-10(23-8)11(20)19-7-14(16,17)18/h6H,7H2,1-5H3,(H,19,20)
InChIKeyAKKWBLSWSQRDTL-UHFFFAOYSA-N
XLogP2.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.65
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 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 140766287) is 5-methyl-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 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is Cc1sc(C(=O)NCC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is AKKWBLSWSQRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3NO3S/c1-8-9(15-21-12(2,3)13(4,5)22-15)6-10(23-8)11(20)19-7-14(16,17)18/h6H,7H2,1-5H3,(H,19,20).
What are the key properties of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-methyl-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 349.18 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 140766287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).