2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H22FN3O4 — CID 171299018

IUPAC2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22FN3O4/c17-14-10-12(20(22)23)9-13(16(14)21)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19/h9-11,15,18,21H,1-8H2/t15-/m0/s1
InChIKeyFZPTWKCFSFYXBC-HNNXBMFYSA-N
MW339.37 g/mol
LogP1.81
Rot. Bonds4

About 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171299018) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171299018
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22FN3O4/c17-14-10-12(20(22)23)9-13(16(14)21)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19/h9-11,15,18,21H,1-8H2/t15-/m0/s1
InChIKeyFZPTWKCFSFYXBC-HNNXBMFYSA-N
XLogP1.81
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171299018) is 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is O=[N+]([O-])c1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is FZPTWKCFSFYXBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c17-14-10-12(20(22)23)9-13(16(14)21)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19/h9-11,15,18,21H,1-8H2/t15-/m0/s1.
What are the key properties of 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 339.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171299018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).