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

C15H20BF3N2O2 — CID 170806700

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cccnc2C(F)(F)F)CN)OC1(C)C
InChIInChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)11(9-20)8-10-6-5-7-21-12(10)15(17,18)19/h5-8H,9,20H2,1-4H3
InChIKeyZXXCICCAODBQRO-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.07
Rot. Bonds3

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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine (PubChem CID 170806700) 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-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
PubChem CID170806700
Molecular FormulaC15H20BF3N2O2
Molecular Weight328.14 g/mol
Exact Mass328.16
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cccnc2C(F)(F)F)CN)OC1(C)C
InChIInChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)11(9-20)8-10-6-5-7-21-12(10)15(17,18)19/h5-8H,9,20H2,1-4H3
InChIKeyZXXCICCAODBQRO-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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Related Compounds

3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-amine
CID 170806703
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
CID 170806850
3-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806497
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-N,N-dimethylaniline
CID 170806366
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]methanol
CID 170806212
3-[2-(dimethoxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806824
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807302
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923
3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805800

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine (CID 170806700) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-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-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine is CC1(C)OB(C(=Cc2cccnc2C(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-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine?
The InChIKey is ZXXCICCAODBQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N2O2/c1-13(2)14(3,4)23-16(22-13)11(9-20)8-10-6-5-7-21-12(10)15(17,18)19/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-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-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-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine is sourced from PubChem (CID 170806700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).