2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C14H18F3N3O3 — CID 171303374

IUPAC2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESO=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)4-3-11(19-7-5-18-6-8-19)10-1-2-13(21)12(9-10)20(22)23/h1-2,9,11,18,21H,3-8H2/t11-/m1/s1
InChIKeySSKFXEHWUVXSJN-LLVKDONJSA-N
MW333.31 g/mol
LogP2.59
Rot. Bonds5

About 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171303374) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171303374
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESO=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)4-3-11(19-7-5-18-6-8-19)10-1-2-13(21)12(9-10)20(22)23/h1-2,9,11,18,21H,3-8H2/t11-/m1/s1
InChIKeySSKFXEHWUVXSJN-LLVKDONJSA-N
XLogP2.59
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.59
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

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171303374) is 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is O=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1O.
What is the InChIKey of 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is SSKFXEHWUVXSJN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)4-3-11(19-7-5-18-6-8-19)10-1-2-13(21)12(9-10)20(22)23/h1-2,9,11,18,21H,3-8H2/t11-/m1/s1.
What are the key properties of 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 333.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171303374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).