[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane

C13H7BClF5N2O — CID 102231726

IUPAC[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(Cl)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7BClF5N2O/c15-12-6-10(21-7-22-12)5-11(23-14(19)20)8-1-3-9(4-2-8)13(16,17)18/h1-7H/b11-5-
InChIKeyAZESLYZWNJRLTN-WZUFQYTHSA-N
MW348.47 g/mol
LogP4.59
Rot. Bonds4

About [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane

[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane (PubChem CID 102231726) has the molecular formula C13H7BClF5N2O and a molecular weight of 348.47 g/mol. Its IUPAC name is [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane.

Molecular Properties

Compound Name[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane
PubChem CID102231726
Molecular FormulaC13H7BClF5N2O
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Name[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(Cl)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7BClF5N2O/c15-12-6-10(21-7-22-12)5-11(23-14(19)20)8-1-3-9(4-2-8)13(16,17)18/h1-7H/b11-5-
InChIKeyAZESLYZWNJRLTN-WZUFQYTHSA-N
XLogP4.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.59
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'}

Analyze [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[(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
4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline
CID 102231727
[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
CID 177424854

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane?
The IUPAC name of [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane (CID 102231726) is [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane.
What is the SMILES notation for [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane?
The canonical SMILES for [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane is FB(F)O/C(=C\c1cc(Cl)ncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane?
The InChIKey is AZESLYZWNJRLTN-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H7BClF5N2O/c15-12-6-10(21-7-22-12)5-11(23-14(19)20)8-1-3-9(4-2-8)13(16,17)18/h1-7H/b11-5-.
What are the key properties of [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane?
[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane has a molecular weight of 348.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane is sourced from PubChem (CID 102231726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).