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

C18H19BF3NO3 — CID 66806436

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C
InChIInChI=1S/C18H19BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22/h5-11H,1-4H3
InChIKeyGVLWZZFHUAKXSW-UHFFFAOYSA-N
MW365.16 g/mol
LogP4.19
Rot. Bonds3

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

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 66806436) has the molecular formula C18H19BF3NO3 and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID66806436
Molecular FormulaC18H19BF3NO3
Molecular Weight365.16 g/mol
Exact Mass365.14
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C
InChIInChI=1S/C18H19BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22/h5-11H,1-4H3
InChIKeyGVLWZZFHUAKXSW-UHFFFAOYSA-N
XLogP4.19
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 54.19
H-Bond Donors ≤ 50
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine (CID 66806436) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine is CC1(C)OB(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is GVLWZZFHUAKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-8-14(9-7-13)24-15-10-5-12(11-23-15)18(20,21)22/h5-11H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 365.16 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 66806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).