2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C17H19BF2N2O4 — CID 131700011

IUPAC2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)OB(c2cnc(Oc3cccc(OC(F)F)c3)nc2)OC1(C)C
InChIInChI=1S/C17H19BF2N2O4/c1-16(2)17(3,4)26-18(25-16)11-9-21-15(22-10-11)24-13-7-5-6-12(8-13)23-14(19)20/h5-10,14H,1-4H3
InChIKeyFTOWBJVCOQTEPL-UHFFFAOYSA-N
MW364.16 g/mol
LogP3.17
Rot. Bonds5

About 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 131700011) has the molecular formula C17H19BF2N2O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID131700011
Molecular FormulaC17H19BF2N2O4
Molecular Weight364.16 g/mol
Exact Mass364.14
IUPAC Name2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)OB(c2cnc(Oc3cccc(OC(F)F)c3)nc2)OC1(C)C
InChIInChI=1S/C17H19BF2N2O4/c1-16(2)17(3,4)26-18(25-16)11-9-21-15(22-10-11)24-13-7-5-6-12(8-13)23-14(19)20/h5-10,14H,1-4H3
InChIKeyFTOWBJVCOQTEPL-UHFFFAOYSA-N
XLogP3.17
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid
CID 142581061
2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71238325
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 162618456
2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171453744
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
3-(difluoromethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131618120
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 170582114
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158952773
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 131700011) is 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)OB(c2cnc(Oc3cccc(OC(F)F)c3)nc2)OC1(C)C.
What is the InChIKey of 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is FTOWBJVCOQTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF2N2O4/c1-16(2)17(3,4)26-18(25-16)11-9-21-15(22-10-11)24-13-7-5-6-12(8-13)23-14(19)20/h5-10,14H,1-4H3.
What are the key properties of 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 364.16 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 131700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).