1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C19H19BrF3N3O2 — CID 32698855

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)nc1
InChIInChI=1S/C19H19BrF3N3O2/c20-15-10-17-16(27-7-8-28-17)9-13(15)12-25-3-5-26(6-4-25)18-2-1-14(11-24-18)19(21,22)23/h1-2,9-11H,3-8,12H2
InChIKeyHIUZVSDJXXAECD-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.96
Rot. Bonds3

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 32698855) has the molecular formula C19H19BrF3N3O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID32698855
Molecular FormulaC19H19BrF3N3O2
Molecular Weight458.28 g/mol
Exact Mass457.06
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)nc1
InChIInChI=1S/C19H19BrF3N3O2/c20-15-10-17-16(27-7-8-28-17)9-13(15)12-25-3-5-26(6-4-25)18-2-1-14(11-24-18)19(21,22)23/h1-2,9-11H,3-8,12H2
InChIKeyHIUZVSDJXXAECD-UHFFFAOYSA-N
XLogP3.96
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 55354194
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55695316
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171327275
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31383996
2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-oxazole
CID 154828834
4-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282533
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 26601789

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 32698855) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is FC(F)(F)c1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)nc1.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is HIUZVSDJXXAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N3O2/c20-15-10-17-16(27-7-8-28-17)9-13(15)12-25-3-5-26(6-4-25)18-2-1-14(11-24-18)19(21,22)23/h1-2,9-11H,3-8,12H2.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 458.28 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 32698855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).