1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C16H17BrF3NO3 — CID 11101606

IUPAC1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C2(c3ccc(Br)cc3)OCCO2)CC1)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO3/c17-13-3-1-11(2-4-13)15(23-9-10-24-15)12-5-7-21(8-6-12)14(22)16(18,19)20/h1-4,12H,5-10H2
InChIKeyBHWWHWGLYRBFLK-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.45
Rot. Bonds2

About 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 11101606) has the molecular formula C16H17BrF3NO3 and a molecular weight of 408.21 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID11101606
Molecular FormulaC16H17BrF3NO3
Molecular Weight408.21 g/mol
Exact Mass407.03
IUPAC Name1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C2(c3ccc(Br)cc3)OCCO2)CC1)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO3/c17-13-3-1-11(2-4-13)15(23-9-10-24-15)12-5-7-21(8-6-12)14(22)16(18,19)20/h1-4,12H,5-10H2
InChIKeyBHWWHWGLYRBFLK-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 11101606) is 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(C2(c3ccc(Br)cc3)OCCO2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BHWWHWGLYRBFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3NO3/c17-13-3-1-11(2-4-13)15(23-9-10-24-15)12-5-7-21(8-6-12)14(22)16(18,19)20/h1-4,12H,5-10H2.
What are the key properties of 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 408.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11101606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).