4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine

C29H25BF4N2O2 — CID 161176779

IUPAC4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C
InChIInChI=1S/C29H25BF4N2O2/c1-27(2)28(3,4)38-30(37-27)22-16-20(29(32,33)34)15-21(25(22)31)24-17-23(18-11-7-5-8-12-18)35-26(36-24)19-13-9-6-10-14-19/h5-17H,1-4H3
InChIKeyHKABFSDVBFGMJP-UHFFFAOYSA-N
MW520.34 g/mol
LogP6.93
Rot. Bonds4

About 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine

4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 161176779) has the molecular formula C29H25BF4N2O2 and a molecular weight of 520.34 g/mol. Its IUPAC name is 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
PubChem CID161176779
Molecular FormulaC29H25BF4N2O2
Molecular Weight520.34 g/mol
Exact Mass520.19
IUPAC Name4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C
InChIInChI=1S/C29H25BF4N2O2/c1-27(2)28(3,4)38-30(37-27)22-16-20(29(32,33)34)15-21(25(22)31)24-17-23(18-11-7-5-8-12-18)35-26(36-24)19-13-9-6-10-14-19/h5-17H,1-4H3
InChIKeyHKABFSDVBFGMJP-UHFFFAOYSA-N
XLogP6.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine (CID 161176779) is 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine is CC1(C)OB(c2cc(C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is HKABFSDVBFGMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BF4N2O2/c1-27(2)28(3,4)38-30(37-27)22-16-20(29(32,33)34)15-21(25(22)31)24-17-23(18-11-7-5-8-12-18)35-26(36-24)19-13-9-6-10-14-19/h5-17H,1-4H3.
What are the key properties of 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 520.34 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 161176779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).