[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone

C13H14ClFN2O4 — CID 102937599

IUPAC[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CC(CCl)O1
InChIInChI=1S/C13H14ClFN2O4/c1-8-6-16(7-10(5-14)21-8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyIDILQSHCKCQDOX-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.20
Rot. Bonds3

About [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone

[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone (PubChem CID 102937599) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
PubChem CID102937599
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CC(CCl)O1
InChIInChI=1S/C13H14ClFN2O4/c1-8-6-16(7-10(5-14)21-8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyIDILQSHCKCQDOX-UHFFFAOYSA-N
XLogP2.20
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
CID 107076739
(2-bromo-5-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 96536538
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937575
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102937402
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 102937319
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 115737892
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978663
1-benzothiophen-3-yl-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937282

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone (CID 102937599) is [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone is CC1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CC(CCl)O1.
What is the InChIKey of [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The InChIKey is IDILQSHCKCQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-8-6-16(7-10(5-14)21-8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3.
What are the key properties of [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone has a molecular weight of 316.72 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 102937599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).