[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone

C13H16FN3O4 — CID 115737892

IUPAC[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
SMILESCC(N)C1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H16FN3O4/c1-8(15)12-7-16(4-5-21-12)13(18)10-3-2-9(14)6-11(10)17(19)20/h2-3,6,8,12H,4-5,7,15H2,1H3
InChIKeyXCAPMBICRVZHPL-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.92
Rot. Bonds3

About [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone

[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone (PubChem CID 115737892) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
PubChem CID115737892
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
SMILESCC(N)C1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H16FN3O4/c1-8(15)12-7-16(4-5-21-12)13(18)10-3-2-9(14)6-11(10)17(19)20/h2-3,6,8,12H,4-5,7,15H2,1H3
InChIKeyXCAPMBICRVZHPL-UHFFFAOYSA-N
XLogP0.92
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110
[2-(1-aminoethyl)morpholin-4-yl]-(2-bromo-5-fluorophenyl)methanone
CID 81485236
[2-(1-aminoethyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81487374
[2-(1-aminoethyl)morpholin-4-yl]-(5-nitrofuran-2-yl)methanone
CID 81484873
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
[2-(1-aminoethyl)morpholin-4-yl]-(3,5-difluorophenyl)methanone
CID 81483994
[2-(1-aminoethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103807823
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 99716788
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 81484165
(4-chloro-2-nitrophenyl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 46579200

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The IUPAC name of [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone (CID 115737892) is [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The canonical SMILES for [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone is CC(N)C1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
The InChIKey is XCAPMBICRVZHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-8(15)12-7-16(4-5-21-12)13(18)10-3-2-9(14)6-11(10)17(19)20/h2-3,6,8,12H,4-5,7,15H2,1H3.
What are the key properties of [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone?
[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone has a molecular weight of 297.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 115737892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).