1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine

C15H25BF4N2O2 — CID 171112444

IUPAC1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine
SMILESCC1(C)OB(C(F)=C(CN2CCCC(N)C2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C15H25BF4N2O2/c1-13(2)14(3,4)24-16(23-13)12(17)11(15(18,19)20)9-22-7-5-6-10(21)8-22/h10H,5-9,21H2,1-4H3
InChIKeyWJQFTNMGAIVGCC-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.83
Rot. Bonds3

About 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine

1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine (PubChem CID 171112444) has the molecular formula C15H25BF4N2O2 and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine
PubChem CID171112444
Molecular FormulaC15H25BF4N2O2
Molecular Weight352.18 g/mol
Exact Mass352.19
IUPAC Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine
SMILESCC1(C)OB(C(F)=C(CN2CCCC(N)C2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C15H25BF4N2O2/c1-13(2)14(3,4)24-16(23-13)12(17)11(15(18,19)20)9-22-7-5-6-10(21)8-22/h10H,5-9,21H2,1-4H3
InChIKeyWJQFTNMGAIVGCC-UHFFFAOYSA-N
XLogP2.83
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.83
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 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine?
The IUPAC name of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine (CID 171112444) is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine.
What is the SMILES notation for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine?
The canonical SMILES for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine is CC1(C)OB(C(F)=C(CN2CCCC(N)C2)C(F)(F)F)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine?
The InChIKey is WJQFTNMGAIVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BF4N2O2/c1-13(2)14(3,4)24-16(23-13)12(17)11(15(18,19)20)9-22-7-5-6-10(21)8-22/h10H,5-9,21H2,1-4H3.
What are the key properties of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine?
1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine has a molecular weight of 352.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-3-amine is sourced from PubChem (CID 171112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).