[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol

C12H14BrFN2O3 — CID 116739629

IUPAC[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCCCC1CO
InChIInChI=1S/C12H14BrFN2O3/c13-9-5-11(12(16(18)19)6-10(9)14)15-4-2-1-3-8(15)7-17/h5-6,8,17H,1-4,7H2
InChIKeyNPECZMUXBQGFEH-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.85
Rot. Bonds3

About [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol

[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol (PubChem CID 116739629) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
PubChem CID116739629
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCCCC1CO
InChIInChI=1S/C12H14BrFN2O3/c13-9-5-11(12(16(18)19)6-10(9)14)15-4-2-1-3-8(15)7-17/h5-6,8,17H,1-4,7H2
InChIKeyNPECZMUXBQGFEH-UHFFFAOYSA-N
XLogP2.85
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
CID 116736669
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
2-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 103594189

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol?
The IUPAC name of [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol (CID 116739629) is [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol.
What is the SMILES notation for [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol?
The canonical SMILES for [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol is O=[N+]([O-])c1cc(F)c(Br)cc1N1CCCCC1CO.
What is the InChIKey of [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol?
The InChIKey is NPECZMUXBQGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c13-9-5-11(12(16(18)19)6-10(9)14)15-4-2-1-3-8(15)7-17/h5-6,8,17H,1-4,7H2.
What are the key properties of [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol?
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol has a molecular weight of 333.16 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol is sourced from PubChem (CID 116739629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).