[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium

C11H15F2N2O4+ — CID 155692174

IUPAC[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium
SMILESCOc1c([N+](=O)[O-])cc(COC[C@@H](C)[NH3+])c(F)c1F
InChIInChI=1S/C11H14F2N2O4/c1-6(14)4-19-5-7-3-8(15(16)17)11(18-2)10(13)9(7)12/h3,6H,4-5,14H2,1-2H3/p+1/t6-/m1/s1
InChIKeyGNEQJUALKUAAJA-ZCFIWIBFSA-O
MW277.25 g/mol
LogP1.03
Rot. Bonds6

About [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium

[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium (PubChem CID 155692174) has the molecular formula C11H15F2N2O4+ and a molecular weight of 277.25 g/mol. Its IUPAC name is [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium
PubChem CID155692174
Molecular FormulaC11H15F2N2O4+
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium
SMILESCOc1c([N+](=O)[O-])cc(COC[C@@H](C)[NH3+])c(F)c1F
InChIInChI=1S/C11H14F2N2O4/c1-6(14)4-19-5-7-3-8(15(16)17)11(18-2)10(13)9(7)12/h3,6H,4-5,14H2,1-2H3/p+1/t6-/m1/s1
InChIKeyGNEQJUALKUAAJA-ZCFIWIBFSA-O
XLogP1.03
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
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-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
(2R)-1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-amine
CID 164786257
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
[6-(difluoromethyl)-5-methoxy-4-nitro-2-pyridinyl]methanol
CID 118803393
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium?
The IUPAC name of [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium (CID 155692174) is [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium is COc1c([N+](=O)[O-])cc(COC[C@@H](C)[NH3+])c(F)c1F.
What is the InChIKey of [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium?
The InChIKey is GNEQJUALKUAAJA-ZCFIWIBFSA-O. The full InChI is InChI=1S/C11H14F2N2O4/c1-6(14)4-19-5-7-3-8(15(16)17)11(18-2)10(13)9(7)12/h3,6H,4-5,14H2,1-2H3/p+1/t6-/m1/s1.
What are the key properties of [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium?
[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium has a molecular weight of 277.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium is sourced from PubChem (CID 155692174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).