4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid

C18H10BClF8N2O4 — CID 161172971

IUPAC4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
SMILESFc1cc(-c2cc(Cl)ncn2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H5ClF4N2O.C7H5BF4O3/c12-10-4-8(17-5-18-10)6-1-2-9(7(13)3-6)19-11(14,15)16;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-5H;1-3,13-14H
InChIKeyURKXBKVVKQIHNH-UHFFFAOYSA-N
MW516.54 g/mol
LogP4.24
Rot. Bonds4

About 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid

4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 161172971) has the molecular formula C18H10BClF8N2O4 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID161172971
Molecular FormulaC18H10BClF8N2O4
Molecular Weight516.54 g/mol
Exact Mass516.03
IUPAC Name4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
SMILESFc1cc(-c2cc(Cl)ncn2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H5ClF4N2O.C7H5BF4O3/c12-10-4-8(17-5-18-10)6-1-2-9(7(13)3-6)19-11(14,15)16;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-5H;1-3,13-14H
InChIKeyURKXBKVVKQIHNH-UHFFFAOYSA-N
XLogP4.24
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid (CID 161172971) is 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid is Fc1cc(-c2cc(Cl)ncn2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is URKXBKVVKQIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF4N2O.C7H5BF4O3/c12-10-4-8(17-5-18-10)6-1-2-9(7(13)3-6)19-11(14,15)16;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-5H;1-3,13-14H.
What are the key properties of 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid?
4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 516.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 161172971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).