2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid

C39H21BCl2F12N6O2 — CID 158408626

IUPAC2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
SMILESClc1nc(Cl)nc(-c2ccccc2)n1.Fc1ccc(C(F)(F)F)cc1-c1nc(-c2ccccc2)nc(-c2cc(C(F)(F)F)ccc2F)n1.OB(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H11F8N3.C9H5Cl2N3.C7H5BF4O2/c24-17-8-6-13(22(26,27)28)10-15(17)20-32-19(12-4-2-1-3-5-12)33-21(34-20)16-11-14(23(29,30)31)7-9-18(16)25;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-11H;1-5H;1-3,13-14H
InChIKeyGZAAJQYGXFSODC-UHFFFAOYSA-N
MW915.33 g/mol
LogP10.56
Rot. Bonds5

About 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid

2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158408626) has the molecular formula C39H21BCl2F12N6O2 and a molecular weight of 915.33 g/mol. Its IUPAC name is 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID158408626
Molecular FormulaC39H21BCl2F12N6O2
Molecular Weight915.33 g/mol
Exact Mass914.10
IUPAC Name2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
SMILESClc1nc(Cl)nc(-c2ccccc2)n1.Fc1ccc(C(F)(F)F)cc1-c1nc(-c2ccccc2)nc(-c2cc(C(F)(F)F)ccc2F)n1.OB(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H11F8N3.C9H5Cl2N3.C7H5BF4O2/c24-17-8-6-13(22(26,27)28)10-15(17)20-32-19(12-4-2-1-3-5-12)33-21(34-20)16-11-14(23(29,30)31)7-9-18(16)25;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-11H;1-5H;1-3,13-14H
InChIKeyGZAAJQYGXFSODC-UHFFFAOYSA-N
XLogP10.56
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.33
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid with MolForge

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Related Compounds

6,6'-((Perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(2,4-diphenyl-1,3,5-triazine)
CID 139500797
2,4,6-Tris(m-(2-trifluoromethyl)phenyl)1,3,5-triazine
CID 154926588
3,3'Bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,1'-biphenyl
CID 122214449
2,2'-[Ethene-1,2-diyldi(4,1-phenylene)]bis(4,6-diphenyl-1,3,5-triazine)
CID 53735732
2-[[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 58299037
2-[4-[4-[2-[4-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58898650
3-[4-[[4,6-Bis(3-cyano-5-fluorophenyl)-1,3,5-triazin-2-yl]methyl]-6-(3-cyano-5-fluorophenyl)-1,3,5-triazin-2-yl]-5-fluorobenzonitrile
CID 68319685
2-[1-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]ethenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 89110340
2-[4-(3-Phenylphenyl)phenyl]-4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-(3-phenylphenyl)-5-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 89958075
2-[8-[4,6-Bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 90293295
2,4,6-Tris[2'-(trifluoromethyl)biphenyl-3-yl]-1,3,5-triazine
CID 102289993
2-(4-Fluorophenyl)-4-[3-[7-[3-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075082

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid (CID 158408626) is 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid is Clc1nc(Cl)nc(-c2ccccc2)n1.Fc1ccc(C(F)(F)F)cc1-c1nc(-c2ccccc2)nc(-c2cc(C(F)(F)F)ccc2F)n1.OB(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is GZAAJQYGXFSODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F8N3.C9H5Cl2N3.C7H5BF4O2/c24-17-8-6-13(22(26,27)28)10-15(17)20-32-19(12-4-2-1-3-5-12)33-21(34-20)16-11-14(23(29,30)31)7-9-18(16)25;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-11H;1-5H;1-3,13-14H.
What are the key properties of 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid?
2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 915.33 g/mol, XLogP of 10.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158408626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).