3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol

C12H15F2N3O3 — CID 171278432

IUPAC3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(18)1-2-10(9)17(19)20/h1-2,7,11-12,15,18H,3-6H2/t11-/m1/s1
InChIKeyCAHQSYMRJCJVIH-LLVKDONJSA-N
MW287.27 g/mol
LogP1.51
Rot. Bonds4

About 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol

3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol (PubChem CID 171278432) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
PubChem CID171278432
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(18)1-2-10(9)17(19)20/h1-2,7,11-12,15,18H,3-6H2/t11-/m1/s1
InChIKeyCAHQSYMRJCJVIH-LLVKDONJSA-N
XLogP1.51
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.51
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'}

Analyze 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
CID 171189614
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol?
The IUPAC name of 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol (CID 171278432) is 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol?
The canonical SMILES for 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol?
The InChIKey is CAHQSYMRJCJVIH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-12(14)11(16-5-3-15-4-6-16)9-7-8(18)1-2-10(9)17(19)20/h1-2,7,11-12,15,18H,3-6H2/t11-/m1/s1.
What are the key properties of 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol?
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol has a molecular weight of 287.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol is sourced from PubChem (CID 171278432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).