[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane

C25H17BClF3N2O — CID 177481639

IUPAC[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane
SMILESFC(F)(F)c1ccc(/C(=C\c2cc(Cl)ncn2)OB(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17BClF3N2O/c27-24-16-22(31-17-32-24)15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/b23-15+
InChIKeyNWHOOIGFLNUJRT-HZHRSRAPSA-N
MW464.68 g/mol
LogP5.47
Rot. Bonds6

About [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane

[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane (PubChem CID 177481639) has the molecular formula C25H17BClF3N2O and a molecular weight of 464.68 g/mol. Its IUPAC name is [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane.

Molecular Properties

Compound Name[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane
PubChem CID177481639
Molecular FormulaC25H17BClF3N2O
Molecular Weight464.68 g/mol
Exact Mass464.11
IUPAC Name[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane
SMILESFC(F)(F)c1ccc(/C(=C\c2cc(Cl)ncn2)OB(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17BClF3N2O/c27-24-16-22(31-17-32-24)15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/b23-15+
InChIKeyNWHOOIGFLNUJRT-HZHRSRAPSA-N
XLogP5.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-Chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812551
8-Chloro-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812552
4-(8-chloro-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 71812553
4,4,14,14-Tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
CID 71812554
pyrimidine_mono_CF3_BPh2
CID 139165580
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
4-[(E)-2-(4-chlorophenyl)ethenyl]-6-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
CID 140043330
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_CN_BPh2
CID 139165581
pyrimidine_mono_NMe2_BPh2
CID 139165583
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724
[(Z)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
CID 102231725

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane?
The IUPAC name of [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane (CID 177481639) is [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane.
What is the SMILES notation for [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane?
The canonical SMILES for [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane is FC(F)(F)c1ccc(/C(=C\c2cc(Cl)ncn2)OB(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane?
The InChIKey is NWHOOIGFLNUJRT-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H17BClF3N2O/c27-24-16-22(31-17-32-24)15-23(18-11-13-19(14-12-18)25(28,29)30)33-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/b23-15+.
What are the key properties of [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane?
[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane has a molecular weight of 464.68 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane is sourced from PubChem (CID 177481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).