3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride

C12H18Cl2FN3O3 — CID 171278435

IUPAC3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(O)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H16FN3O3.2ClH/c13-8-12(15-5-3-14-4-6-15)10-7-9(17)1-2-11(10)16(18)19;;/h1-2,7,12,14,17H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyNMXIRCNYQJBGPD-LTCKWSDVSA-N
MW342.20 g/mol
LogP2.06
Rot. Bonds4

About 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride

3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride (PubChem CID 171278435) has the molecular formula C12H18Cl2FN3O3 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
PubChem CID171278435
Molecular FormulaC12H18Cl2FN3O3
Molecular Weight342.20 g/mol
Exact Mass341.07
IUPAC Name3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(O)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H16FN3O3.2ClH/c13-8-12(15-5-3-14-4-6-15)10-7-9(17)1-2-11(10)16(18)19;;/h1-2,7,12,14,17H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyNMXIRCNYQJBGPD-LTCKWSDVSA-N
XLogP2.06
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.06
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-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
CID 171189614
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The IUPAC name of 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride (CID 171278435) is 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(O)cc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The InChIKey is NMXIRCNYQJBGPD-LTCKWSDVSA-N. The full InChI is InChI=1S/C12H16FN3O3.2ClH/c13-8-12(15-5-3-14-4-6-15)10-7-9(17)1-2-11(10)16(18)19;;/h1-2,7,12,14,17H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride has a molecular weight of 342.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride is sourced from PubChem (CID 171278435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).