(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol

C13H17F3N3O3+ — CID 7085021

IUPAC(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12(20)9-17-5-7-18(8-6-17)10-1-3-11(4-2-10)19(21)22/h1-4,12,20H,5-9H2/p+1/t12-/m0/s1
InChIKeyPKYYLZODOGXZMK-LBPRGKRZSA-O
MW320.29 g/mol
LogP0.22
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7085021) has the molecular formula C13H17F3N3O3+ and a molecular weight of 320.29 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7085021
Molecular FormulaC13H17F3N3O3+
Molecular Weight320.29 g/mol
Exact Mass320.12
IUPAC Name(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12(20)9-17-5-7-18(8-6-17)10-1-3-11(4-2-10)19(21)22/h1-4,12,20H,5-9H2/p+1/t12-/m0/s1
InChIKeyPKYYLZODOGXZMK-LBPRGKRZSA-O
XLogP0.22
TPSA71.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7441180
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7085021) is (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol is O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is PKYYLZODOGXZMK-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)12(20)9-17-5-7-18(8-6-17)10-1-3-11(4-2-10)19(21)22/h1-4,12,20H,5-9H2/p+1/t12-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 320.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7085021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).