[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone

C19H24BF4NO3 — CID 176730990

IUPAC[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C)OB(c2cc(F)cc(C(=O)N3CCCCC3C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H24BF4NO3/c1-17(2)18(3,4)28-20(27-17)13-9-12(10-14(21)11-13)16(26)25-8-6-5-7-15(25)19(22,23)24/h9-11,15H,5-8H2,1-4H3
InChIKeyBMQYNDRIWDGBND-UHFFFAOYSA-N
MW401.21 g/mol
LogP3.68
Rot. Bonds2

About [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone

[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 176730990) has the molecular formula C19H24BF4NO3 and a molecular weight of 401.21 g/mol. Its IUPAC name is [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID176730990
Molecular FormulaC19H24BF4NO3
Molecular Weight401.21 g/mol
Exact Mass401.18
IUPAC Name[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C)OB(c2cc(F)cc(C(=O)N3CCCCC3C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H24BF4NO3/c1-17(2)18(3,4)28-20(27-17)13-9-12(10-14(21)11-13)16(26)25-8-6-5-7-15(25)19(22,23)24/h9-11,15H,5-8H2,1-4H3
InChIKeyBMQYNDRIWDGBND-UHFFFAOYSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone (CID 176730990) is [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone is CC1(C)OB(c2cc(F)cc(C(=O)N3CCCCC3C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is BMQYNDRIWDGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF4NO3/c1-17(2)18(3,4)28-20(27-17)13-9-12(10-14(21)11-13)16(26)25-8-6-5-7-15(25)19(22,23)24/h9-11,15H,5-8H2,1-4H3.
What are the key properties of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone?
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 401.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 176730990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).