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

C17H24BF2NO3S — CID 166174805

IUPACN-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NC3CCC(F)(F)CC3)c2)OC1(C)C
InChIInChI=1S/C17H24BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-9-13(25-10-11)14(22)21-12-5-7-17(19,20)8-6-12/h9-10,12H,5-8H2,1-4H3,(H,21,22)
InChIKeyADFYAQMCMZFJOK-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.36
Rot. Bonds3

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

N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (PubChem CID 166174805) has the molecular formula C17H24BF2NO3S and a molecular weight of 371.26 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
PubChem CID166174805
Molecular FormulaC17H24BF2NO3S
Molecular Weight371.26 g/mol
Exact Mass371.15
IUPAC NameN-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NC3CCC(F)(F)CC3)c2)OC1(C)C
InChIInChI=1S/C17H24BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-9-13(25-10-11)14(22)21-12-5-7-17(19,20)8-6-12/h9-10,12H,5-8H2,1-4H3,(H,21,22)
InChIKeyADFYAQMCMZFJOK-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (CID 166174805) is N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is CC1(C)OB(c2csc(C(=O)NC3CCC(F)(F)CC3)c2)OC1(C)C.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The InChIKey is ADFYAQMCMZFJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF2NO3S/c1-15(2)16(3,4)24-18(23-15)11-9-13(25-10-11)14(22)21-12-5-7-17(19,20)8-6-12/h9-10,12H,5-8H2,1-4H3,(H,21,22).
What are the key properties of N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide has a molecular weight of 371.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 166174805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).