1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene

C8H5F4NO3 — CID 80753207

IUPAC1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1cc(F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C8H5F4NO3/c9-5-1-6(13(14)15)3-7(2-5)16-4-8(10,11)12/h1-3H,4H2
InChIKeyLMDPCLFEQVBSPQ-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.67
Rot. Bonds3

About 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene

1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene (PubChem CID 80753207) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
PubChem CID80753207
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1cc(F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C8H5F4NO3/c9-5-1-6(13(14)15)3-7(2-5)16-4-8(10,11)12/h1-3H,4H2
InChIKeyLMDPCLFEQVBSPQ-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene
CID 80752056
N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
(3-fluoro-5-nitrophenoxy)-hydroxy-oxophosphanium
CID 175445646
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161358659
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene (CID 80753207) is 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene is O=[N+]([O-])c1cc(F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is LMDPCLFEQVBSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-5-1-6(13(14)15)3-7(2-5)16-4-8(10,11)12/h1-3H,4H2.
What are the key properties of 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene?
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 80753207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).