2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

C13H17BF3NO3 — CID 67294644

IUPAC2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
SMILESCC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h5-7,10,19H,1-4H3
InChIKeyBDPMZWIBOFYTPA-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.98
Rot. Bonds2

About 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (PubChem CID 67294644) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
PubChem CID67294644
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
SMILESCC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h5-7,10,19H,1-4H3
InChIKeyBDPMZWIBOFYTPA-UHFFFAOYSA-N
XLogP1.98
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (CID 67294644) is 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is CC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
The InChIKey is BDPMZWIBOFYTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h5-7,10,19H,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol has a molecular weight of 303.09 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is sourced from PubChem (CID 67294644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).