5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine

C20H16BBrF12N2O2 — CID 164557869

IUPAC5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C.FC(F)(F)c1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C13H14BF6NO2.C7H2BrF6N/c1-10(2)11(3,4)23-14(22-10)8-6-21-9(13(18,19)20)5-7(8)12(15,16)17;8-4-2-15-5(7(12,13)14)1-3(4)6(9,10)11/h5-6H,1-4H3;1-2H
InChIKeyJIDFBXOENQDJGR-UHFFFAOYSA-N
MW635.05 g/mol
LogP7.30
Rot. Bonds1

About 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine

5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine (PubChem CID 164557869) has the molecular formula C20H16BBrF12N2O2 and a molecular weight of 635.05 g/mol. Its IUPAC name is 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine
PubChem CID164557869
Molecular FormulaC20H16BBrF12N2O2
Molecular Weight635.05 g/mol
Exact Mass634.03
IUPAC Name5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C.FC(F)(F)c1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C13H14BF6NO2.C7H2BrF6N/c1-10(2)11(3,4)23-14(22-10)8-6-21-9(13(18,19)20)5-7(8)12(15,16)17;8-4-2-15-5(7(12,13)14)1-3(4)6(9,10)11/h5-6H,1-4H3;1-2H
InChIKeyJIDFBXOENQDJGR-UHFFFAOYSA-N
XLogP7.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.05
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982776
2-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine
CID 164681256
2-[1,1-Difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 68627188
5-Bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)pyridin-3-yl]boronic acid
CID 87301434
2-(2,6-Difluorophenyl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)pyridine
CID 88918296
4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 90184892
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
CID 119081463
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine
CID 124001625
3-(Difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 129946542
2-(Difluoromethyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 133614865
5-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 133662160
5-(Difluoromethyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 133680133

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine?
The IUPAC name of 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine (CID 164557869) is 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine?
The canonical SMILES for 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine is CC1(C)OB(c2cnc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C.FC(F)(F)c1cc(C(F)(F)F)c(Br)cn1.
What is the InChIKey of 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine?
The InChIKey is JIDFBXOENQDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BF6NO2.C7H2BrF6N/c1-10(2)11(3,4)23-14(22-10)8-6-21-9(13(18,19)20)5-7(8)12(15,16)17;8-4-2-15-5(7(12,13)14)1-3(4)6(9,10)11/h5-6H,1-4H3;1-2H.
What are the key properties of 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine?
5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine has a molecular weight of 635.05 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 164557869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).