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

C17H17BF4N2O3 — CID 140761254

IUPAC2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)OC1(C)C
InChIInChI=1S/C17H17BF4N2O3/c1-15(2)16(3,4)27-18(26-15)11-6-5-10(9-12(11)19)25-14-23-8-7-13(24-14)17(20,21)22/h5-9H,1-4H3
InChIKeyLNJVDRYVXGOEBJ-UHFFFAOYSA-N
MW384.14 g/mol
LogP3.73
Rot. Bonds3

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

2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine (PubChem CID 140761254) has the molecular formula C17H17BF4N2O3 and a molecular weight of 384.14 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
PubChem CID140761254
Molecular FormulaC17H17BF4N2O3
Molecular Weight384.14 g/mol
Exact Mass384.13
IUPAC Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)OC1(C)C
InChIInChI=1S/C17H17BF4N2O3/c1-15(2)16(3,4)27-18(26-15)11-6-5-10(9-12(11)19)25-14-23-8-7-13(24-14)17(20,21)22/h5-9H,1-4H3
InChIKeyLNJVDRYVXGOEBJ-UHFFFAOYSA-N
XLogP3.73
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 140761252
2-methoxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyaniline
CID 103202016
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
2-pyrimidin-2-yloxy-4-(trifluoromethyl)pyrimidine
CID 172690256
[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanamine
CID 64586060
2-[(6-chloro-3-pyridinyl)oxy]-4-(trifluoromethyl)pyrimidine
CID 133384156
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
CID 106502835
4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36555013
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
CID 161167344

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine (CID 140761254) is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine is CC1(C)OB(c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)OC1(C)C.
What is the InChIKey of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine?
The InChIKey is LNJVDRYVXGOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF4N2O3/c1-15(2)16(3,4)27-18(26-15)11-6-5-10(9-12(11)19)25-14-23-8-7-13(24-14)17(20,21)22/h5-9H,1-4H3.
What are the key properties of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine?
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine has a molecular weight of 384.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 140761254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).