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

C15H19BF3NO2 — CID 157034876

IUPAC5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB([C@H]2C[C@@H]2c2ccc(C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)11-7-10(11)9-5-6-12(20-8-9)15(17,18)19/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m1/s1
InChIKeyYFXLLUIAQOTMTM-MNOVXSKESA-N
MW313.13 g/mol
LogP4.05
Rot. Bonds2

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

5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine (PubChem CID 157034876) has the molecular formula C15H19BF3NO2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
PubChem CID157034876
Molecular FormulaC15H19BF3NO2
Molecular Weight313.13 g/mol
Exact Mass313.15
IUPAC Name5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB([C@H]2C[C@@H]2c2ccc(C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)11-7-10(11)9-5-6-12(20-8-9)15(17,18)19/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m1/s1
InChIKeyYFXLLUIAQOTMTM-MNOVXSKESA-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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Related Compounds

2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155904864
3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
CID 176634358
4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
CID 176660363
1-[(1R,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]ethanone
CID 156514517
5-cyclobutyl-2-(trifluoromethyl)pyridine
CID 167467785
5-cyclohexyl-2-(trifluoromethyl)pyridine
CID 138976575
4,4,5,5-tetramethyl-2-[(1S,2S)-2-(2,4,6-trifluorophenyl)cyclopropyl]-1,3,2-dioxaborolane
CID 176634290
6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
CID 157032532
5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine
CID 146402114
N-[1-(1-methylcyclopropyl)ethyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82811659
5-[(2R)-pyrrolidin-2-yl]-2-(trifluoromethyl)pyridine
CID 97289984
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine (CID 157034876) is 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine is CC1(C)OB([C@H]2C[C@@H]2c2ccc(C(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine?
The InChIKey is YFXLLUIAQOTMTM-MNOVXSKESA-N. The full InChI is InChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)11-7-10(11)9-5-6-12(20-8-9)15(17,18)19/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine?
5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(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 5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 157034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).