(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone

C13H16FN3O3 — CID 62535777

IUPAC(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16FN3O3/c1-15-9-3-2-6-16(8-9)13(18)11-5-4-10(17(19)20)7-12(11)14/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyVVQDXYKONHKNGF-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.56
Rot. Bonds3

About (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone

(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone (PubChem CID 62535777) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
PubChem CID62535777
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16FN3O3/c1-15-9-3-2-6-16(8-9)13(18)11-5-4-10(17(19)20)7-12(11)14/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyVVQDXYKONHKNGF-UHFFFAOYSA-N
XLogP1.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.56
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

[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492338
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone (CID 62535777) is (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone is CNC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone?
The InChIKey is VVQDXYKONHKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-15-9-3-2-6-16(8-9)13(18)11-5-4-10(17(19)20)7-12(11)14/h4-5,7,9,15H,2-3,6,8H2,1H3.
What are the key properties of (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone?
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 281.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 62535777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).