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

C13H18BF2NO3S — CID 140766291

IUPACN-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NCC(F)F)c2)OC1(C)C
InChIInChI=1S/C13H18BF2NO3S/c1-12(2)13(3,4)20-14(19-12)8-5-9(21-7-8)11(18)17-6-10(15)16/h5,7,10H,6H2,1-4H3,(H,17,18)
InChIKeyPUMPUIIDZTXLKE-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.04
Rot. Bonds4

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

N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (PubChem CID 140766291) has the molecular formula C13H18BF2NO3S and a molecular weight of 317.17 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
PubChem CID140766291
Molecular FormulaC13H18BF2NO3S
Molecular Weight317.17 g/mol
Exact Mass317.11
IUPAC NameN-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NCC(F)F)c2)OC1(C)C
InChIInChI=1S/C13H18BF2NO3S/c1-12(2)13(3,4)20-14(19-12)8-5-9(21-7-8)11(18)17-6-10(15)16/h5,7,10H,6H2,1-4H3,(H,17,18)
InChIKeyPUMPUIIDZTXLKE-UHFFFAOYSA-N
XLogP2.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.04
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 N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (CID 140766291) is N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is CC1(C)OB(c2csc(C(=O)NCC(F)F)c2)OC1(C)C.
What is the InChIKey of N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The InChIKey is PUMPUIIDZTXLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF2NO3S/c1-12(2)13(3,4)20-14(19-12)8-5-9(21-7-8)11(18)17-6-10(15)16/h5,7,10H,6H2,1-4H3,(H,17,18).
What are the key properties of N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide has a molecular weight of 317.17 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 140766291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).