2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine

C13H16F2N2O4 — CID 102635311

IUPAC2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine
SMILESCC1CNCC(COc2ccc([N+](=O)[O-])cc2C(F)F)O1
InChIInChI=1S/C13H16F2N2O4/c1-8-5-16-6-10(21-8)7-20-12-3-2-9(17(18)19)4-11(12)13(14)15/h2-4,8,10,13,16H,5-7H2,1H3
InChIKeyHEIKCZVQMCNQPA-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.29
Rot. Bonds5

About 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine

2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine (PubChem CID 102635311) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine
PubChem CID102635311
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine
SMILESCC1CNCC(COc2ccc([N+](=O)[O-])cc2C(F)F)O1
InChIInChI=1S/C13H16F2N2O4/c1-8-5-16-6-10(21-8)7-20-12-3-2-9(17(18)19)4-11(12)13(14)15/h2-4,8,10,13,16H,5-7H2,1H3
InChIKeyHEIKCZVQMCNQPA-UHFFFAOYSA-N
XLogP2.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.29
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'}

Analyze 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
2-methyl-6-[(5-methyl-2-nitrophenoxy)methyl]morpholine
CID 102634814
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-6-methylmorpholine
CID 102634870
3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile
CID 102635172
4-[(6-methylmorpholin-2-yl)methoxy]-3-nitrobenzamide
CID 102635015
2-methyl-6-[(4-nitrophenyl)methyl]morpholine
CID 82291579
2-[(6-methylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carboxamide
CID 102634953
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
2-[(3-methoxy-5-nitrophenyl)methoxymethyl]-6-methylmorpholine
CID 102633871
O-[2-(difluoromethyl)-4-nitrophenyl]hydroxylamine
CID 79427922
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine?
The IUPAC name of 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine (CID 102635311) is 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine.
What is the SMILES notation for 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine?
The canonical SMILES for 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine is CC1CNCC(COc2ccc([N+](=O)[O-])cc2C(F)F)O1.
What is the InChIKey of 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine?
The InChIKey is HEIKCZVQMCNQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-8-5-16-6-10(21-8)7-20-12-3-2-9(17(18)19)4-11(12)13(14)15/h2-4,8,10,13,16H,5-7H2,1H3.
What are the key properties of 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine?
2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine has a molecular weight of 302.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine is sourced from PubChem (CID 102635311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).