4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

C15H19BF3NO2 — CID 172643950

IUPAC4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(C3CC3)c(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-10(9-5-6-9)11(8-20-12)15(17,18)19/h7-9H,5-6H2,1-4H3
InChIKeyMYEZSASCCZAILH-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.28
Rot. Bonds2

About 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 172643950) has the molecular formula C15H19BF3NO2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
PubChem CID172643950
Molecular FormulaC15H19BF3NO2
Molecular Weight313.13 g/mol
Exact Mass313.15
IUPAC Name4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(C3CC3)c(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-10(9-5-6-9)11(8-20-12)15(17,18)19/h7-9H,5-6H2,1-4H3
InChIKeyMYEZSASCCZAILH-UHFFFAOYSA-N
XLogP3.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 172643989
4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
CID 171656655
3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 172644739
2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645151
4-cyclohexyl-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645548
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775
2-(3-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 175548647
2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 176906009
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
5-bromo-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161426652
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine (CID 172643950) is 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine is CC1(C)OB(c2cc(C3CC3)c(C(F)(F)F)cn2)OC1(C)C.
What is the InChIKey of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is MYEZSASCCZAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-10(9-5-6-9)11(8-20-12)15(17,18)19/h7-9H,5-6H2,1-4H3.
What are the key properties of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine?
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 313.13 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 172643950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).