2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H20Cl2FN3O3 — CID 171301477

IUPAC2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-2-12(16-5-3-15-4-6-16)10-7-9(17(19)20)8-11(14)13(10)18;;/h7-8,12,15,18H,2-6H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyRADWTWIPEKZECS-CURYUGHLSA-N
MW356.23 g/mol
LogP2.64
Rot. Bonds4

About 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171301477) has the molecular formula C13H20Cl2FN3O3 and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171301477
Molecular FormulaC13H20Cl2FN3O3
Molecular Weight356.23 g/mol
Exact Mass355.09
IUPAC Name2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-2-12(16-5-3-15-4-6-16)10-7-9(17(19)20)8-11(14)13(10)18;;/h7-8,12,15,18H,2-6H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyRADWTWIPEKZECS-CURYUGHLSA-N
XLogP2.64
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171299007
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299006
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303070

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171301477) is 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CC[C@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is RADWTWIPEKZECS-CURYUGHLSA-N. The full InChI is InChI=1S/C13H18FN3O3.2ClH/c1-2-12(16-5-3-15-4-6-16)10-7-9(17(19)20)8-11(14)13(10)18;;/h7-8,12,15,18H,2-6H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 356.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171301477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).