2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol

C15H20FN3O3 — CID 171299290

IUPAC2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H20FN3O3/c16-11-8-12(15(20)13(9-11)19(21)22)14(10-2-1-3-10)18-6-4-17-5-7-18/h8-10,14,17,20H,1-7H2/t14-/m0/s1
InChIKeyLACLHTJLYPTOMP-AWEZNQCLSA-N
MW309.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol

2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol (PubChem CID 171299290) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
PubChem CID171299290
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H20FN3O3/c16-11-8-12(15(20)13(9-11)19(21)22)14(10-2-1-3-10)18-6-4-17-5-7-18/h8-10,14,17,20H,1-7H2/t14-/m0/s1
InChIKeyLACLHTJLYPTOMP-AWEZNQCLSA-N
XLogP2.19
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.19
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

3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
CID 171300851
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol?
The IUPAC name of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol (CID 171299290) is 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol is O=[N+]([O-])c1cc(F)cc([C@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol?
The InChIKey is LACLHTJLYPTOMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20FN3O3/c16-11-8-12(15(20)13(9-11)19(21)22)14(10-2-1-3-10)18-6-4-17-5-7-18/h8-10,14,17,20H,1-7H2/t14-/m0/s1.
What are the key properties of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol?
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol has a molecular weight of 309.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol is sourced from PubChem (CID 171299290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).