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

C16H27BF4N2O2 — CID 171112447

IUPAC[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine
SMILESCC1(C)OB(C(F)=C(CN2CCC(CN)CC2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H27BF4N2O2/c1-14(2)15(3,4)25-17(24-14)13(18)12(16(19,20)21)10-23-7-5-11(9-22)6-8-23/h11H,5-10,22H2,1-4H3
InChIKeyZTYLHVCOEAAIIL-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.07
Rot. Bonds4

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

[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine (PubChem CID 171112447) has the molecular formula C16H27BF4N2O2 and a molecular weight of 366.21 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-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine
PubChem CID171112447
Molecular FormulaC16H27BF4N2O2
Molecular Weight366.21 g/mol
Exact Mass366.21
IUPAC Name[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine
SMILESCC1(C)OB(C(F)=C(CN2CCC(CN)CC2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H27BF4N2O2/c1-14(2)15(3,4)25-17(24-14)13(18)12(16(19,20)21)10-23-7-5-11(9-22)6-8-23/h11H,5-10,22H2,1-4H3
InChIKeyZTYLHVCOEAAIIL-UHFFFAOYSA-N
XLogP3.07
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
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 [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine?
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-4-yl]methanamine (CID 171112447) is [1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine.
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-4-yl]methanamine?
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-4-yl]methanamine is CC1(C)OB(C(F)=C(CN2CCC(CN)CC2)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-4-yl]methanamine?
The InChIKey is ZTYLHVCOEAAIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BF4N2O2/c1-14(2)15(3,4)25-17(24-14)13(18)12(16(19,20)21)10-23-7-5-11(9-22)6-8-23/h11H,5-10,22H2,1-4H3.
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-4-yl]methanamine?
[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)prop-2-enyl]piperidin-4-yl]methanamine has a molecular weight of 366.21 g/mol, XLogP of 3.07, 4 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-4-yl]methanamine is sourced from PubChem (CID 171112447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).