[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid

C12H15BF3NO3 — CID 177245533

IUPAC[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid
SMILESOB(O)c1cccc(OC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H15BF3NO3/c14-12(15,16)8-4-6-9(7-5-8)20-11-3-1-2-10(17-11)13(18)19/h1-3,8-9,18-19H,4-7H2
InChIKeyRFNCDTQMLHZYNR-UHFFFAOYSA-N
MW289.06 g/mol
LogP1.26
Rot. Bonds3

About [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid

[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid (PubChem CID 177245533) has the molecular formula C12H15BF3NO3 and a molecular weight of 289.06 g/mol. Its IUPAC name is [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid
PubChem CID177245533
Molecular FormulaC12H15BF3NO3
Molecular Weight289.06 g/mol
Exact Mass289.11
IUPAC Name[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid
SMILESOB(O)c1cccc(OC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H15BF3NO3/c14-12(15,16)8-4-6-9(7-5-8)20-11-3-1-2-10(17-11)13(18)19/h1-3,8-9,18-19H,4-7H2
InChIKeyRFNCDTQMLHZYNR-UHFFFAOYSA-N
XLogP1.26
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.06
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid?
The IUPAC name of [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid (CID 177245533) is [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid is OB(O)c1cccc(OC2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid?
The InChIKey is RFNCDTQMLHZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO3/c14-12(15,16)8-4-6-9(7-5-8)20-11-3-1-2-10(17-11)13(18)19/h1-3,8-9,18-19H,4-7H2.
What are the key properties of [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid?
[6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid has a molecular weight of 289.06 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(trifluoromethyl)cyclohexyl]oxy-2-pyridinyl]boronic acid is sourced from PubChem (CID 177245533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).