(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone

C13H16FN3O3 — CID 115312191

IUPAC(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
SMILESCC1CC(N)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O3/c1-8-6-9(15)4-5-16(8)13(18)11-7-10(17(19)20)2-3-12(11)14/h2-3,7-9H,4-6,15H2,1H3
InChIKeyFUITZXURONVTII-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.69
Rot. Bonds2

About (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone

(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone (PubChem CID 115312191) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
PubChem CID115312191
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
SMILESCC1CC(N)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O3/c1-8-6-9(15)4-5-16(8)13(18)11-7-10(17(19)20)2-3-12(11)14/h2-3,7-9H,4-6,15H2,1H3
InChIKeyFUITZXURONVTII-UHFFFAOYSA-N
XLogP1.69
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.69
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-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883164
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576206
1-[3-[(2S,4R)-4-amino-2-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124694483
(4-amino-2-methylpiperidin-1-yl)-(1-cyclopropyl-4-nitropyrrol-2-yl)methanone
CID 115312234
(4-amino-2-methylpiperidin-1-yl)-(5-chloro-2-hydroxyphenyl)methanone
CID 113284360
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124689802
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124691606
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
4-(2-fluoro-5-nitrobenzoyl)morpholine-3-carboxamide
CID 83097346

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone?
The IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone (CID 115312191) is (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone.
What is the SMILES notation for (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone?
The canonical SMILES for (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone is CC1CC(N)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone?
The InChIKey is FUITZXURONVTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-8-6-9(15)4-5-16(8)13(18)11-7-10(17(19)20)2-3-12(11)14/h2-3,7-9H,4-6,15H2,1H3.
What are the key properties of (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone?
(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone has a molecular weight of 281.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone is sourced from PubChem (CID 115312191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).