2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H16BF2NO4 — CID 169354927

IUPAC2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(N=C=O)cc(OC(F)F)c2)OC1(C)C
InChIInChI=1S/C14H16BF2NO4/c1-13(2)14(3,4)22-15(21-13)9-5-10(18-8-19)7-11(6-9)20-12(16)17/h5-7,12H,1-4H3
InChIKeyOLLQVQOPDVLEAC-UHFFFAOYSA-N
MW311.09 g/mol
LogP2.55
Rot. Bonds4

About 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169354927) has the molecular formula C14H16BF2NO4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169354927
Molecular FormulaC14H16BF2NO4
Molecular Weight311.09 g/mol
Exact Mass311.11
IUPAC Name2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(N=C=O)cc(OC(F)F)c2)OC1(C)C
InChIInChI=1S/C14H16BF2NO4/c1-13(2)14(3,4)22-15(21-13)9-5-10(18-8-19)7-11(6-9)20-12(16)17/h5-7,12H,1-4H3
InChIKeyOLLQVQOPDVLEAC-UHFFFAOYSA-N
XLogP2.55
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Related Compounds

1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
CID 171028430
2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2773474
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172979158
5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 171778050
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171453744
3-(difluoromethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131618120
2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 131700011
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
2-[4-(difluoromethoxy)-2-(methoxymethoxy)-6-(methoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178140469
2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71238325

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169354927) is 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(N=C=O)cc(OC(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OLLQVQOPDVLEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF2NO4/c1-13(2)14(3,4)22-15(21-13)9-5-10(18-8-19)7-11(6-9)20-12(16)17/h5-7,12H,1-4H3.
What are the key properties of 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 311.09 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169354927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).