(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol

C12H16FN3O3 — CID 171183501

IUPAC(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1cc([C@H](CO)N2CCNCC2)ccc1F
InChIInChI=1S/C12H16FN3O3/c13-10-2-1-9(7-11(10)16(18)19)12(8-17)15-5-3-14-4-6-15/h1-2,7,12,14,17H,3-6,8H2/t12-/m0/s1
InChIKeyAAXBKDWKQWPHRL-LBPRGKRZSA-N
MW269.28 g/mol
LogP0.67
Rot. Bonds4

About (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol

(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol (PubChem CID 171183501) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
PubChem CID171183501
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1cc([C@H](CO)N2CCNCC2)ccc1F
InChIInChI=1S/C12H16FN3O3/c13-10-2-1-9(7-11(10)16(18)19)12(8-17)15-5-3-14-4-6-15/h1-2,7,12,14,17H,3-6,8H2/t12-/m0/s1
InChIKeyAAXBKDWKQWPHRL-LBPRGKRZSA-N
XLogP0.67
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.67
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

(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
2-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylethanol
CID 62119944
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol?
The IUPAC name of (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol (CID 171183501) is (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol.
What is the SMILES notation for (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol?
The canonical SMILES for (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol is O=[N+]([O-])c1cc([C@H](CO)N2CCNCC2)ccc1F.
What is the InChIKey of (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol?
The InChIKey is AAXBKDWKQWPHRL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-10-2-1-9(7-11(10)16(18)19)12(8-17)15-5-3-14-4-6-15/h1-2,7,12,14,17H,3-6,8H2/t12-/m0/s1.
What are the key properties of (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol?
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol has a molecular weight of 269.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol is sourced from PubChem (CID 171183501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).