[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone

C13H14BrFN2O3 — CID 80660098

IUPAC[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
SMILESO=C(c1cc(F)ccc1[N+](=O)[O-])N1CCCC(CBr)C1
InChIInChI=1S/C13H14BrFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17(19)20/h3-4,6,9H,1-2,5,7-8H2
InChIKeyFHCGFOGKQNEGOO-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.98
Rot. Bonds3

About [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone (PubChem CID 80660098) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
PubChem CID80660098
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
SMILESO=C(c1cc(F)ccc1[N+](=O)[O-])N1CCCC(CBr)C1
InChIInChI=1S/C13H14BrFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17(19)20/h3-4,6,9H,1-2,5,7-8H2
InChIKeyFHCGFOGKQNEGOO-UHFFFAOYSA-N
XLogP2.98
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone (CID 80660098) is [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone is O=C(c1cc(F)ccc1[N+](=O)[O-])N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone?
The InChIKey is FHCGFOGKQNEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17(19)20/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone has a molecular weight of 345.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 80660098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).