2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H16Cl2F3N3O3 — CID 171273883

IUPAC2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1O
InChIInChI=1S/C12H14F3N3O3.2ClH/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-10(19)9(7-8)18(20)21;;/h1-2,7,11,16,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyBDPYBEKKLAFXBC-NVJADKKVSA-N
MW378.18 g/mol
LogP2.65
Rot. Bonds3

About 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171273883) has the molecular formula C12H16Cl2F3N3O3 and a molecular weight of 378.18 g/mol. Its IUPAC name is 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171273883
Molecular FormulaC12H16Cl2F3N3O3
Molecular Weight378.18 g/mol
Exact Mass377.05
IUPAC Name2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1O
InChIInChI=1S/C12H14F3N3O3.2ClH/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-10(19)9(7-8)18(20)21;;/h1-2,7,11,16,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyBDPYBEKKLAFXBC-NVJADKKVSA-N
XLogP2.65
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171273881
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171273883) is 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc([C@@H](N2CCNCC2)C(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is BDPYBEKKLAFXBC-NVJADKKVSA-N. The full InChI is InChI=1S/C12H14F3N3O3.2ClH/c13-12(14,15)11(17-5-3-16-4-6-17)8-1-2-10(19)9(7-8)18(20)21;;/h1-2,7,11,16,19H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 378.18 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171273883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).