4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid

C22H17BCl3F3N4O4 — CID 158175568

IUPAC4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid
SMILESCOc1ccc(B(O)O)cc1.Clc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C11H6ClF3N2O.C7H9BO3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;1-11-7-4-2-6(3-5-7)8(9)10;5-3-1-4(6)8-2-7-3/h1-6H;2-5,9-10H,1H3;1-2H
InChIKeyFXYNWIBPQAZQEE-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.85
Rot. Bonds4

About 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid

4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid (PubChem CID 158175568) has the molecular formula C22H17BCl3F3N4O4 and a molecular weight of 575.57 g/mol. Its IUPAC name is 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid
PubChem CID158175568
Molecular FormulaC22H17BCl3F3N4O4
Molecular Weight575.57 g/mol
Exact Mass574.04
IUPAC Name4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid
SMILESCOc1ccc(B(O)O)cc1.Clc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C11H6ClF3N2O.C7H9BO3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;1-11-7-4-2-6(3-5-7)8(9)10;5-3-1-4(6)8-2-7-3/h1-6H;2-5,9-10H,1H3;1-2H
InChIKeyFXYNWIBPQAZQEE-UHFFFAOYSA-N
XLogP4.85
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid?
The IUPAC name of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid (CID 158175568) is 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid.
What is the SMILES notation for 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid?
The canonical SMILES for 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid is COc1ccc(B(O)O)cc1.Clc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1.
What is the InChIKey of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid?
The InChIKey is FXYNWIBPQAZQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O.C7H9BO3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;1-11-7-4-2-6(3-5-7)8(9)10;5-3-1-4(6)8-2-7-3/h1-6H;2-5,9-10H,1H3;1-2H.
What are the key properties of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid?
4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid has a molecular weight of 575.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid is sourced from PubChem (CID 158175568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).