(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol

C15H21F3N2O3+2 — CID 7221638

IUPAC(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)14(21)9-20-5-3-19(4-6-20)8-11-1-2-12-13(7-11)23-10-22-12/h1-2,7,14,21H,3-6,8-10H2/p+2/t14-/m1/s1
InChIKeyBEHQKWKSWQEMJF-CQSZACIVSA-P
MW334.34 g/mol
LogP-1.38
Rot. Bonds4

About (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 7221638) has the molecular formula C15H21F3N2O3+2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID7221638
Molecular FormulaC15H21F3N2O3+2
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)14(21)9-20-5-3-19(4-6-20)8-11-1-2-12-13(7-11)23-10-22-12/h1-2,7,14,21H,3-6,8-10H2/p+2/t14-/m1/s1
InChIKeyBEHQKWKSWQEMJF-CQSZACIVSA-P
XLogP-1.38
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
CID 6960337
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 6960334
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157647
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
CID 7481987
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol (CID 7221638) is (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BEHQKWKSWQEMJF-CQSZACIVSA-P. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)14(21)9-20-5-3-19(4-6-20)8-11-1-2-12-13(7-11)23-10-22-12/h1-2,7,14,21H,3-6,8-10H2/p+2/t14-/m1/s1.
What are the key properties of (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 334.34 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 7221638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).