4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine

C12H15FN2O3 — CID 80753340

IUPAC4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3/c1-12(2)8-18-4-3-14(12)10-5-9(13)6-11(7-10)15(16)17/h5-7H,3-4,8H2,1-2H3
InChIKeyZYRJPNLDSLYIAP-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.35
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine

4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine (PubChem CID 80753340) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
PubChem CID80753340
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3/c1-12(2)8-18-4-3-14(12)10-5-9(13)6-11(7-10)15(16)17/h5-7H,3-4,8H2,1-2H3
InChIKeyZYRJPNLDSLYIAP-UHFFFAOYSA-N
XLogP2.35
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.35
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

1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 83071015
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
CID 61428106
1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 107335736
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine (CID 80753340) is 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine is CC1(C)COCCN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine?
The InChIKey is ZYRJPNLDSLYIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(2)8-18-4-3-14(12)10-5-9(13)6-11(7-10)15(16)17/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine?
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine has a molecular weight of 254.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine is sourced from PubChem (CID 80753340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).