4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

C13H15BF3NO5 — CID 75486959

IUPAC4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)(F)F)ccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H15BF3NO5/c1-11(2)12(3,4)23-14(22-11)9-7-8(21-13(15,16)17)5-6-10(9)18(19)20/h5-7H,1-4H3
InChIKeyZDPYYLYOJXPYQC-UHFFFAOYSA-N
MW333.07 g/mol
LogP2.79
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 75486959) has the molecular formula C13H15BF3NO5 and a molecular weight of 333.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID75486959
Molecular FormulaC13H15BF3NO5
Molecular Weight333.07 g/mol
Exact Mass333.10
IUPAC Name4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC(F)(F)F)ccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H15BF3NO5/c1-11(2)12(3,4)23-14(22-11)9-7-8(21-13(15,16)17)5-6-10(9)18(19)20/h5-7H,1-4H3
InChIKeyZDPYYLYOJXPYQC-UHFFFAOYSA-N
XLogP2.79
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.07
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
4,4,5,5-tetramethyl-2-[2-methylsulfonyl-4-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75487449
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (CID 75486959) is 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(OC(F)(F)F)ccc2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZDPYYLYOJXPYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3NO5/c1-11(2)12(3,4)23-14(22-11)9-7-8(21-13(15,16)17)5-6-10(9)18(19)20/h5-7H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 333.07 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 75486959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).