1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene

C11H14FNO3 — CID 80752056

IUPAC1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene
SMILESCCC(C)(C)Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14FNO3/c1-4-11(2,3)16-10-6-8(12)5-9(7-10)13(14)15/h5-7H,4H2,1-3H3
InChIKeyAXECFXWDYDBQOD-UHFFFAOYSA-N
MW227.24 g/mol
LogP3.30
Rot. Bonds4

About 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene

1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene (PubChem CID 80752056) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene
PubChem CID80752056
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene
SMILESCCC(C)(C)Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14FNO3/c1-4-11(2,3)16-10-6-8(12)5-9(7-10)13(14)15/h5-7H,4H2,1-3H3
InChIKeyAXECFXWDYDBQOD-UHFFFAOYSA-N
XLogP3.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 53.30
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-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
2-ethyl-3-(3-fluoro-5-nitrophenoxy)-6-methylpyridine
CID 103174627
(3-fluoro-5-nitrophenoxy)-hydroxy-oxophosphanium
CID 175445646
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 58853834
3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
CID 81314543

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene (CID 80752056) is 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene is CCC(C)(C)Oc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene?
The InChIKey is AXECFXWDYDBQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-4-11(2,3)16-10-6-8(12)5-9(7-10)13(14)15/h5-7H,4H2,1-3H3.
What are the key properties of 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene?
1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene has a molecular weight of 227.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-methylbutan-2-yloxy)-5-nitrobenzene is sourced from PubChem (CID 80752056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).