N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C18H26BClF3NO3S — CID 68848762

IUPACN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H26BClF3NO3S/c1-15(2,3)28(25)24-14(18(21,22)23)12-9-8-11(10-13(12)20)19-26-16(4,5)17(6,7)27-19/h8-10,14,24H,1-7H3
InChIKeyUKNANUABXFEGBI-UHFFFAOYSA-N
MW439.74 g/mol
LogP4.29
Rot. Bonds4

About N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 68848762) has the molecular formula C18H26BClF3NO3S and a molecular weight of 439.74 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID68848762
Molecular FormulaC18H26BClF3NO3S
Molecular Weight439.74 g/mol
Exact Mass439.14
IUPAC NameN-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H26BClF3NO3S/c1-15(2,3)28(25)24-14(18(21,22)23)12-9-8-11(10-13(12)20)19-26-16(4,5)17(6,7)27-19/h8-10,14,24H,1-7H3
InChIKeyUKNANUABXFEGBI-UHFFFAOYSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 68848762) is N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UKNANUABXFEGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BClF3NO3S/c1-15(2,3)28(25)24-14(18(21,22)23)12-9-8-11(10-13(12)20)19-26-16(4,5)17(6,7)27-19/h8-10,14,24H,1-7H3.
What are the key properties of N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 439.74 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 68848762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).