[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane

C12H8BClF2N2O — CID 102231724

IUPAC[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(Cl)ncn1)c1ccccc1
InChIInChI=1S/C12H8BClF2N2O/c14-12-7-10(17-8-18-12)6-11(19-13(15)16)9-4-2-1-3-5-9/h1-8H/b11-6-
InChIKeyFAVYYQSXJGDXCM-WDZFZDKYSA-N
MW280.47 g/mol
LogP3.57
Rot. Bonds4

About [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane

[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane (PubChem CID 102231724) has the molecular formula C12H8BClF2N2O and a molecular weight of 280.47 g/mol. Its IUPAC name is [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane.

Molecular Properties

Compound Name[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
PubChem CID102231724
Molecular FormulaC12H8BClF2N2O
Molecular Weight280.47 g/mol
Exact Mass280.04
IUPAC Name[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(Cl)ncn1)c1ccccc1
InChIInChI=1S/C12H8BClF2N2O/c14-12-7-10(17-8-18-12)6-11(19-13(15)16)9-4-2-1-3-5-9/h1-8H/b11-6-
InChIKeyFAVYYQSXJGDXCM-WDZFZDKYSA-N
XLogP3.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.47
LogP ≤ 53.57
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
2,2-difluoro-N,N-dimethyl-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168211
(E)-4-chloro-6-styrylpyrimidine
CID 117985640
4-chloro-6-[(E)-2-(3-fluorophenyl)ethenyl]pyrimidine
CID 87686858
4-Chloro-6-[2-(3-fluorophenyl)ethenyl]pyrimidine
CID 123339685
4-Chloro-6-[4-fluoro-2-(methoxymethyl)phenyl]pyrimidine
CID 130232638
2-[(4-Chlorophenyl)methoxy]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 139809027

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane?
The IUPAC name of [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane (CID 102231724) is [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane.
What is the SMILES notation for [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane?
The canonical SMILES for [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane is FB(F)O/C(=C\c1cc(Cl)ncn1)c1ccccc1.
What is the InChIKey of [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane?
The InChIKey is FAVYYQSXJGDXCM-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H8BClF2N2O/c14-12-7-10(17-8-18-12)6-11(19-13(15)16)9-4-2-1-3-5-9/h1-8H/b11-6-.
What are the key properties of [(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane?
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane has a molecular weight of 280.47 g/mol, XLogP of 3.57, 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-phenylethenoxy]-difluoroborane is sourced from PubChem (CID 102231724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).