(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C13H16FN3O4 — CID 62153182

IUPAC(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CO)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c14-10-6-12(17(20)21)9(5-11(10)15)13(19)16-3-1-8(7-18)2-4-16/h5-6,8,18H,1-4,7,15H2
InChIKeyIETKCFOKMCRYPR-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.16
Rot. Bonds3

About (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 62153182) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID62153182
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CO)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c14-10-6-12(17(20)21)9(5-11(10)15)13(19)16-3-1-8(7-18)2-4-16/h5-6,8,18H,1-4,7,15H2
InChIKeyIETKCFOKMCRYPR-UHFFFAOYSA-N
XLogP1.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
CID 66061269
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62152121
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 62153182) is (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is Nc1cc(C(=O)N2CCC(CO)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is IETKCFOKMCRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-6-12(17(20)21)9(5-11(10)15)13(19)16-3-1-8(7-18)2-4-16/h5-6,8,18H,1-4,7,15H2.
What are the key properties of (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 297.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 62153182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).