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

C22H14BCl3F6N4O4 — CID 158106984

IUPAC4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESClc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6ClF3N2O.C7H6BF3O3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;5-3-1-4(6)8-2-7-3/h1-6H;1-4,12-13H;1-2H
InChIKeyFPYNDONMFZAVRN-UHFFFAOYSA-N
MW629.54 g/mol
LogP5.74
Rot. Bonds4

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

4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 158106984) has the molecular formula C22H14BCl3F6N4O4 and a molecular weight of 629.54 g/mol. Its IUPAC name is 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID158106984
Molecular FormulaC22H14BCl3F6N4O4
Molecular Weight629.54 g/mol
Exact Mass628.01
IUPAC Name4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESClc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6ClF3N2O.C7H6BF3O3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;5-3-1-4(6)8-2-7-3/h1-6H;1-4,12-13H;1-2H
InChIKeyFPYNDONMFZAVRN-UHFFFAOYSA-N
XLogP5.74
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid (CID 158106984) is 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid is Clc1cc(Cl)ncn1.FC(F)(F)Oc1ccc(-c2cc(Cl)ncn2)cc1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is FPYNDONMFZAVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O.C7H6BF3O3.C4H2Cl2N2/c12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)18-11(13,14)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;5-3-1-4(6)8-2-7-3/h1-6H;1-4,12-13H;1-2H.
What are the key properties of 4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid?
4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 629.54 g/mol, XLogP of 5.74, 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-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 158106984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).