4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene

C15H12F2N2O6 — CID 7533666

IUPAC4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCCCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O6/c16-10-2-4-12(18(20)21)14(8-10)24-6-1-7-25-15-9-11(17)3-5-13(15)19(22)23/h2-5,8-9H,1,6-7H2
InChIKeyCRPSNOXMHXLTKE-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.63
Rot. Bonds8

About 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene

4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene (PubChem CID 7533666) has the molecular formula C15H12F2N2O6 and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
PubChem CID7533666
Molecular FormulaC15H12F2N2O6
Molecular Weight354.26 g/mol
Exact Mass354.07
IUPAC Name4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCCCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O6/c16-10-2-4-12(18(20)21)14(8-10)24-6-1-7-25-15-9-11(17)3-5-13(15)19(22)23/h2-5,8-9H,1,6-7H2
InChIKeyCRPSNOXMHXLTKE-UHFFFAOYSA-N
XLogP3.63
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
1-[3-(5-fluoro-2-nitrophenoxy)propyl]imidazole
CID 112728227
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
3-(5-fluoro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62544403

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene?
The IUPAC name of 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene (CID 7533666) is 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene.
What is the SMILES notation for 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene?
The canonical SMILES for 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1OCCCOc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene?
The InChIKey is CRPSNOXMHXLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O6/c16-10-2-4-12(18(20)21)14(8-10)24-6-1-7-25-15-9-11(17)3-5-13(15)19(22)23/h2-5,8-9H,1,6-7H2.
What are the key properties of 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene?
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene has a molecular weight of 354.26 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene is sourced from PubChem (CID 7533666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).