4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile

C12H11F2N3O4 — CID 133319969

IUPAC4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CCO1
InChIInChI=1S/C12H11F2N3O4/c13-12(14)21-11-5-8(1-2-10(11)17(18)19)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,7H2
InChIKeyRBCQGQRWXSECCG-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.92
Rot. Bonds4

About 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile

4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile (PubChem CID 133319969) has the molecular formula C12H11F2N3O4 and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
PubChem CID133319969
Molecular FormulaC12H11F2N3O4
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CCO1
InChIInChI=1S/C12H11F2N3O4/c13-12(14)21-11-5-8(1-2-10(11)17(18)19)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,7H2
InChIKeyRBCQGQRWXSECCG-UHFFFAOYSA-N
XLogP1.92
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
4-(3,4-diaminophenyl)morpholine-2-carbonitrile
CID 106750984
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile (CID 133319969) is 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile is N#CC1CN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CCO1.
What is the InChIKey of 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile?
The InChIKey is RBCQGQRWXSECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4/c13-12(14)21-11-5-8(1-2-10(11)17(18)19)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,7H2.
What are the key properties of 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile?
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile has a molecular weight of 299.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 133319969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).