1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene

C8H5F4NO3 — CID 91872104

IUPAC1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
SMILESCCOc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-2-16-8-6(12)4(10)3(9)5(11)7(8)13(14)15/h2H2,1H3
InChIKeyFWSLVBOUDBPUNJ-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.55
Rot. Bonds3

About 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene

1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene (PubChem CID 91872104) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene.

Molecular Properties

Compound Name1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
PubChem CID91872104
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
SMILESCCOc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-2-16-8-6(12)4(10)3(9)5(11)7(8)13(14)15/h2H2,1H3
InChIKeyFWSLVBOUDBPUNJ-UHFFFAOYSA-N
XLogP2.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
CID 164850369
5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine
CID 151626398
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene?
The IUPAC name of 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene (CID 91872104) is 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene.
What is the SMILES notation for 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene?
The canonical SMILES for 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene is CCOc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene?
The InChIKey is FWSLVBOUDBPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c1-2-16-8-6(12)4(10)3(9)5(11)7(8)13(14)15/h2H2,1H3.
What are the key properties of 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene?
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene has a molecular weight of 239.12 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene is sourced from PubChem (CID 91872104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).