4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline

C14H13BClF2N3O — CID 102231727

IUPAC4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(=C/c2cc(Cl)ncn2)OB(F)F)cc1
InChIInChI=1S/C14H13BClF2N3O/c1-21(2)12-5-3-10(4-6-12)13(22-15(17)18)7-11-8-14(16)20-9-19-11/h3-9H,1-2H3/b13-7-
InChIKeyGJXRAAGHJFUCPH-QPEQYQDCSA-N
MW323.54 g/mol
LogP3.63
Rot. Bonds5

About 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline

4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline (PubChem CID 102231727) has the molecular formula C14H13BClF2N3O and a molecular weight of 323.54 g/mol. Its IUPAC name is 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline
PubChem CID102231727
Molecular FormulaC14H13BClF2N3O
Molecular Weight323.54 g/mol
Exact Mass323.08
IUPAC Name4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(=C/c2cc(Cl)ncn2)OB(F)F)cc1
InChIInChI=1S/C14H13BClF2N3O/c1-21(2)12-5-3-10(4-6-12)13(22-15(17)18)7-11-8-14(16)20-9-19-11/h3-9H,1-2H3/b13-7-
InChIKeyGJXRAAGHJFUCPH-QPEQYQDCSA-N
XLogP3.63
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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
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
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_NMe2_BPh2
CID 139165583
3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
CID 44181839
Rel-(2S,3R)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
CID 49853541
(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
CID 86326087
(2R,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
CID 86326088
(2R,3R)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
CID 86326089
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline (CID 102231727) is 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C(=C/c2cc(Cl)ncn2)OB(F)F)cc1.
What is the InChIKey of 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline?
The InChIKey is GJXRAAGHJFUCPH-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H13BClF2N3O/c1-21(2)12-5-3-10(4-6-12)13(22-15(17)18)7-11-8-14(16)20-9-19-11/h3-9H,1-2H3/b13-7-.
What are the key properties of 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline?
4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline has a molecular weight of 323.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 102231727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).