(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone

C11H12FN3O3S — CID 107122905

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCSCC1
InChIInChI=1S/C11H12FN3O3S/c12-7-1-2-8(15(17)18)10(13)9(7)11(16)14-3-5-19-6-4-14/h1-2H,3-6,13H2
InChIKeyRBHTXRCWKJFIPU-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.51
Rot. Bonds2

About (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone

(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone (PubChem CID 107122905) has the molecular formula C11H12FN3O3S and a molecular weight of 285.30 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
PubChem CID107122905
Molecular FormulaC11H12FN3O3S
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCSCC1
InChIInChI=1S/C11H12FN3O3S/c12-7-1-2-8(15(17)18)10(13)9(7)11(16)14-3-5-19-6-4-14/h1-2H,3-6,13H2
InChIKeyRBHTXRCWKJFIPU-UHFFFAOYSA-N
XLogP1.51
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
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
(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)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078
(5-hydrazinyl-2-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 55051176
(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
CID 103740719
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone (CID 107122905) is (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCSCC1.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone?
The InChIKey is RBHTXRCWKJFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3S/c12-7-1-2-8(15(17)18)10(13)9(7)11(16)14-3-5-19-6-4-14/h1-2H,3-6,13H2.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone?
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone has a molecular weight of 285.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 107122905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).