5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C28H22BCl3F10N6O2 — CID 159254743

IUPAC5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C11H14BF3N2O2.C11H5ClF5N3.C6H3Cl2F2N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h5-6H,1-4H3;1-4,9H;1-2,6H
InChIKeyKVTCHCDZDKZBFP-UHFFFAOYSA-N
MW781.67 g/mol
LogP9.27
Rot. Bonds4

About 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 159254743) has the molecular formula C28H22BCl3F10N6O2 and a molecular weight of 781.67 g/mol. Its IUPAC name is 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID159254743
Molecular FormulaC28H22BCl3F10N6O2
Molecular Weight781.67 g/mol
Exact Mass780.08
IUPAC Name5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C11H14BF3N2O2.C11H5ClF5N3.C6H3Cl2F2N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h5-6H,1-4H3;1-4,9H;1-2,6H
InChIKeyKVTCHCDZDKZBFP-UHFFFAOYSA-N
XLogP9.27
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.67
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-pyridinyl)pyrimidine
CID 1483822
4-(2-Chloro-4-fluorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
CID 118726575
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-3-yl)pyrimidine
CID 1483825
4-[4-(4-Chloro-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-[2,4']bipyridinyl
CID 24760217
4-(5-chloropyridin-3-yl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-amine
CID 57761780
4-[4-(4-Chloro-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-[2,3]bipyridinyl
CID 68692507
2-(2-Chloro-pyridin-4-yl)-4-trifluoromethyl-6-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine
CID 86624629
2-(2-Chloro-pyridin-4-yl)-4-difluoromethyl-6-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine
CID 86624633
2-(2-Chloro-pyridin-4-yl)-4-methyl-6-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine
CID 86624635
2,4-Bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-yl]-1,3,5-triazine
CID 140838332
4-Methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-yl]-6-(trifluoromethyl)pyrimidine
CID 140838501
4,6-Difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine
CID 140838754

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 159254743) is 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl.
What is the InChIKey of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is KVTCHCDZDKZBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O2.C11H5ClF5N3.C6H3Cl2F2N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h5-6H,1-4H3;1-4,9H;1-2,6H.
What are the key properties of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 781.67 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).