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

C15H19BF3NO2 — CID 176634358

IUPAC3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB([C@@H]2C[C@H]2c2cncc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-6-11(12)9-5-10(8-20-7-9)15(17,18)19/h5,7-8,11-12H,6H2,1-4H3/t11-,12+/m0/s1
InChIKeyQFDJKWZLBFXFAS-NWDGAFQWSA-N
MW313.13 g/mol
LogP4.05
Rot. Bonds2

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

3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine (PubChem CID 176634358) has the molecular formula C15H19BF3NO2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
PubChem CID176634358
Molecular FormulaC15H19BF3NO2
Molecular Weight313.13 g/mol
Exact Mass313.15
IUPAC Name3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB([C@@H]2C[C@H]2c2cncc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-6-11(12)9-5-10(8-20-7-9)15(17,18)19/h5,7-8,11-12H,6H2,1-4H3/t11-,12+/m0/s1
InChIKeyQFDJKWZLBFXFAS-NWDGAFQWSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine (CID 176634358) is 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine is CC1(C)OB([C@@H]2C[C@H]2c2cncc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QFDJKWZLBFXFAS-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-6-11(12)9-5-10(8-20-7-9)15(17,18)19/h5,7-8,11-12H,6H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine?
3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine has a molecular weight of 313.13 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 176634358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).