2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine

C15H20BF3N2O2 — CID 170806703

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ncccc2C(F)(F)F)CN)OC1(C)C
InChIInChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)10(9-20)8-12-11(15(17,18)19)6-5-7-21-12/h5-8H,9,20H2,1-4H3
InChIKeyLYOFLFNCKQPMQT-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.07
Rot. Bonds3

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine (PubChem CID 170806703) has the molecular formula C15H20BF3N2O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine
PubChem CID170806703
Molecular FormulaC15H20BF3N2O2
Molecular Weight328.14 g/mol
Exact Mass328.16
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ncccc2C(F)(F)F)CN)OC1(C)C
InChIInChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)10(9-20)8-12-11(15(17,18)19)6-5-7-21-12/h5-8H,9,20H2,1-4H3
InChIKeyLYOFLFNCKQPMQT-UHFFFAOYSA-N
XLogP3.07
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.07
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine (CID 170806703) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine is CC1(C)OB(C(=Cc2ncccc2C(F)(F)F)CN)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine?
The InChIKey is LYOFLFNCKQPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)10(9-20)8-12-11(15(17,18)19)6-5-7-21-12/h5-8H,9,20H2,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine has a molecular weight of 328.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine is sourced from PubChem (CID 170806703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).