1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene

C12H16FNO5 — CID 63630430

IUPAC1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
SMILESCCOC(COc1ccc([N+](=O)[O-])cc1F)OCC
InChIInChI=1S/C12H16FNO5/c1-3-17-12(18-4-2)8-19-11-6-5-9(14(15)16)7-10(11)13/h5-7,12H,3-4,8H2,1-2H3
InChIKeyFOYKBHUUGQSHJD-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.51
Rot. Bonds8

About 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene

1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene (PubChem CID 63630430) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
PubChem CID63630430
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
SMILESCCOC(COc1ccc([N+](=O)[O-])cc1F)OCC
InChIInChI=1S/C12H16FNO5/c1-3-17-12(18-4-2)8-19-11-6-5-9(14(15)16)7-10(11)13/h5-7,12H,3-4,8H2,1-2H3
InChIKeyFOYKBHUUGQSHJD-UHFFFAOYSA-N
XLogP2.51
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47214141
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene (CID 63630430) is 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene is CCOC(COc1ccc([N+](=O)[O-])cc1F)OCC.
What is the InChIKey of 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene?
The InChIKey is FOYKBHUUGQSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5/c1-3-17-12(18-4-2)8-19-11-6-5-9(14(15)16)7-10(11)13/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene?
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene has a molecular weight of 273.26 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 63630430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).