4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride

C15H24Cl2FN3O3 — CID 171299307

IUPAC4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O3.2ClH/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22;;/h8-10,13,17,20H,3-7H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyXYJPOVLZOCRSFE-GXKRWWSZSA-N
MW384.28 g/mol
LogP3.28
Rot. Bonds5

About 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride

4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride (PubChem CID 171299307) has the molecular formula C15H24Cl2FN3O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
PubChem CID171299307
Molecular FormulaC15H24Cl2FN3O3
Molecular Weight384.28 g/mol
Exact Mass383.12
IUPAC Name4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O3.2ClH/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22;;/h8-10,13,17,20H,3-7H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyXYJPOVLZOCRSFE-GXKRWWSZSA-N
XLogP3.28
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.28
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

4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride?
The IUPAC name of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride (CID 171299307) is 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride.
What is the SMILES notation for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride?
The canonical SMILES for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride is CC(C)C[C@@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride?
The InChIKey is XYJPOVLZOCRSFE-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H22FN3O3.2ClH/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22;;/h8-10,13,17,20H,3-7H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride?
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride has a molecular weight of 384.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride is sourced from PubChem (CID 171299307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).