3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline

C15H21F2N3O4 — CID 133352666

IUPAC3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(OC(F)F)c1)N1CCOCC1C
InChIInChI=1S/C15H21F2N3O4/c1-10(19-5-6-23-9-11(19)2)8-18-12-3-4-13(20(21)22)14(7-12)24-15(16)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3
InChIKeyYEDGVGSXKCDTCK-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.72
Rot. Bonds7

About 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline

3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline (PubChem CID 133352666) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
PubChem CID133352666
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(OC(F)F)c1)N1CCOCC1C
InChIInChI=1S/C15H21F2N3O4/c1-10(19-5-6-23-9-11(19)2)8-18-12-3-4-13(20(21)22)14(7-12)24-15(16)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3
InChIKeyYEDGVGSXKCDTCK-UHFFFAOYSA-N
XLogP2.72
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline
CID 133388859
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
CID 97322388
N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
CID 83006108
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
CID 96527248
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline?
The IUPAC name of 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline (CID 133352666) is 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline is CC(CNc1ccc([N+](=O)[O-])c(OC(F)F)c1)N1CCOCC1C.
What is the InChIKey of 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline?
The InChIKey is YEDGVGSXKCDTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4/c1-10(19-5-6-23-9-11(19)2)8-18-12-3-4-13(20(21)22)14(7-12)24-15(16)17/h3-4,7,10-11,15,18H,5-6,8-9H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline?
3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline has a molecular weight of 345.35 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 133352666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).