N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide

C18H23BF3NO3S — CID 170808425

IUPACN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc(SC(F)(F)F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO3S/c1-12(24)23-11-14(19-25-16(2,3)17(4,5)26-19)10-13-6-8-15(9-7-13)27-18(20,21)22/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyOWVYCIPKQGEXDR-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.45
Rot. Bonds5

About N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide (PubChem CID 170808425) has the molecular formula C18H23BF3NO3S and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide
PubChem CID170808425
Molecular FormulaC18H23BF3NO3S
Molecular Weight401.26 g/mol
Exact Mass401.14
IUPAC NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc(SC(F)(F)F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO3S/c1-12(24)23-11-14(19-25-16(2,3)17(4,5)26-19)10-13-6-8-15(9-7-13)27-18(20,21)22/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyOWVYCIPKQGEXDR-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-[4-(dimethylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808011
N-[3-[4-(1,2-oxazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808633
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888
N-[3-(3-tert-butyl-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808485
N-[3-(furan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807341
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
CID 170808327
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
N-[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808299
N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808584

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide?
The IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide (CID 170808425) is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide?
The canonical SMILES for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide is CC(=O)NCC(=Cc1ccc(SC(F)(F)F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide?
The InChIKey is OWVYCIPKQGEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO3S/c1-12(24)23-11-14(19-25-16(2,3)17(4,5)26-19)10-13-6-8-15(9-7-13)27-18(20,21)22/h6-10H,11H2,1-5H3,(H,23,24).
What are the key properties of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide?
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide has a molecular weight of 401.26 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 170808425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).