4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine

C13H17FN2O2S — CID 107348418

IUPAC4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(Cc2cccc([N+](=O)[O-])c2F)C1C
InChIInChI=1S/C13H17FN2O2S/c1-9-10(2)19-7-6-15(9)8-11-4-3-5-12(13(11)14)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKBZMKJLCZWIKPD-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.06
Rot. Bonds3

About 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine

4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine (PubChem CID 107348418) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
PubChem CID107348418
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(Cc2cccc([N+](=O)[O-])c2F)C1C
InChIInChI=1S/C13H17FN2O2S/c1-9-10(2)19-7-6-15(9)8-11-4-3-5-12(13(11)14)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKBZMKJLCZWIKPD-UHFFFAOYSA-N
XLogP3.06
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
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

4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 107348358
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-[(2-fluoro-3-nitrophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 107350255

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine (CID 107348418) is 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine is CC1SCCN(Cc2cccc([N+](=O)[O-])c2F)C1C.
What is the InChIKey of 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine?
The InChIKey is KBZMKJLCZWIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-9-10(2)19-7-6-15(9)8-11-4-3-5-12(13(11)14)16(17)18/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine?
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine has a molecular weight of 284.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 107348418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).