(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone

C12H14FN3O4 — CID 107123084

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(17)6-15/h3-4,7,17H,1-2,5-6,14H2
InChIKeyDVAXEPSAVXDVJM-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.91
Rot. Bonds2

About (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone

(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 107123084) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
PubChem CID107123084
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(17)6-15/h3-4,7,17H,1-2,5-6,14H2
InChIKeyDVAXEPSAVXDVJM-UHFFFAOYSA-N
XLogP0.91
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.91
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

(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 107123197
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(2,6-difluoro-3-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 79773761
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone (CID 107123084) is (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC(O)C1.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is DVAXEPSAVXDVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(17)6-15/h3-4,7,17H,1-2,5-6,14H2.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 283.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 107123084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).