4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol

C15H20FN3O3 — CID 171301792

IUPAC4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
SMILESC=C(C)C[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C15H20FN3O3/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22/h8-9,13,17,20H,1,3-7H2,2H3/t13-/m1/s1
InChIKeyBIFSVVFXTXLXCK-CYBMUJFWSA-N
MW309.34 g/mol
LogP2.35
Rot. Bonds5

About 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol

4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol (PubChem CID 171301792) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol.

Molecular Properties

Compound Name4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
PubChem CID171301792
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
SMILESC=C(C)C[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C15H20FN3O3/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22/h8-9,13,17,20H,1,3-7H2,2H3/t13-/m1/s1
InChIKeyBIFSVVFXTXLXCK-CYBMUJFWSA-N
XLogP2.35
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol?
The IUPAC name of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol (CID 171301792) is 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol.
What is the SMILES notation for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol?
The canonical SMILES for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol is C=C(C)C[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.
What is the InChIKey of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol?
The InChIKey is BIFSVVFXTXLXCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-10(2)7-13(18-5-3-17-4-6-18)12-8-11(16)9-14(15(12)20)19(21)22/h8-9,13,17,20H,1,3-7H2,2H3/t13-/m1/s1.
What are the key properties of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol?
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol has a molecular weight of 309.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol is sourced from PubChem (CID 171301792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).