(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

C13H16BrClFN3O3 — CID 119492338

IUPAC(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1.Cl
InChIInChI=1S/C13H15BrFN3O3.ClH/c1-16-9-3-2-4-17(7-9)13(19)10-5-8(15)6-11(12(10)14)18(20)21;/h5-6,9,16H,2-4,7H2,1H3;1H
InChIKeyHEVRKZYALASMAL-UHFFFAOYSA-N
MW396.64 g/mol
LogP2.74
Rot. Bonds3

About (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119492338) has the molecular formula C13H16BrClFN3O3 and a molecular weight of 396.64 g/mol. Its IUPAC name is (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119492338
Molecular FormulaC13H16BrClFN3O3
Molecular Weight396.64 g/mol
Exact Mass395.00
IUPAC Name(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1.Cl
InChIInChI=1S/C13H15BrFN3O3.ClH/c1-16-9-3-2-4-17(7-9)13(19)10-5-8(15)6-11(12(10)14)18(20)21;/h5-6,9,16H,2-4,7H2,1H3;1H
InChIKeyHEVRKZYALASMAL-UHFFFAOYSA-N
XLogP2.74
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 52.74
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

1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(2-bromo-5-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 96536538
(5-fluoro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492604
4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119491421
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(2,5-dibromothiophen-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492230
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
(5-fluoro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493446
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119492338) is (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1.Cl.
What is the InChIKey of (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is HEVRKZYALASMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O3.ClH/c1-16-9-3-2-4-17(7-9)13(19)10-5-8(15)6-11(12(10)14)18(20)21;/h5-6,9,16H,2-4,7H2,1H3;1H.
What are the key properties of (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 396.64 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119492338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).