(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone

C13H15FN2O4 — CID 43613168

IUPAC(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
SMILESCCC1COCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-2-10-8-20-6-5-15(10)13(17)9-3-4-11(14)12(7-9)16(18)19/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyVDMDIRNLSOFQES-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.98
Rot. Bonds3

About (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone

(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone (PubChem CID 43613168) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
PubChem CID43613168
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
SMILESCCC1COCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-2-10-8-20-6-5-15(10)13(17)9-3-4-11(14)12(7-9)16(18)19/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyVDMDIRNLSOFQES-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.98
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

(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 115930941
(3-chloro-4-hydroxyphenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43613528
(3-ethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
CID 104614640
[4-(ethylamino)-3,5-difluorophenyl]-(3-ethylmorpholin-4-yl)methanone
CID 63185055
(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
CID 96996535
[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 81290258
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(3-ethylmorpholin-4-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 62169101
[(3S)-3-ethylmorpholin-4-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 70772603

Frequently Asked Questions

What is the IUPAC name of (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone (CID 43613168) is (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone is CCC1COCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone?
The InChIKey is VDMDIRNLSOFQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-10-8-20-6-5-15(10)13(17)9-3-4-11(14)12(7-9)16(18)19/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone?
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone has a molecular weight of 282.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 43613168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).