N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide

C15H17BF3NO3 — CID 175400347

IUPACN-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C15H17BF3NO3/c1-8(17)13(21)20-9-6-10(18)12(11(19)7-9)16-22-14(2,3)15(4,5)23-16/h6-7H,1H2,2-5H3,(H,20,21)
InChIKeyDRCQSDBBCVGENK-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.69
Rot. Bonds3

About N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide

N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide (PubChem CID 175400347) has the molecular formula C15H17BF3NO3 and a molecular weight of 327.11 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide
PubChem CID175400347
Molecular FormulaC15H17BF3NO3
Molecular Weight327.11 g/mol
Exact Mass327.13
IUPAC NameN-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C15H17BF3NO3/c1-8(17)13(21)20-9-6-10(18)12(11(19)7-9)16-22-14(2,3)15(4,5)23-16/h6-7H,1H2,2-5H3,(H,20,21)
InChIKeyDRCQSDBBCVGENK-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide (CID 175400347) is N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide?
The InChIKey is DRCQSDBBCVGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF3NO3/c1-8(17)13(21)20-9-6-10(18)12(11(19)7-9)16-22-14(2,3)15(4,5)23-16/h6-7H,1H2,2-5H3,(H,20,21).
What are the key properties of N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide?
N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide has a molecular weight of 327.11 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 175400347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).