4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene

C11H14FNO4 — CID 115687928

IUPAC4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
SMILESCOCCC(C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14FNO4/c1-8(5-6-16-2)17-11-7-9(12)3-4-10(11)13(14)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLZCVDFVXSGPMMB-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.54
Rot. Bonds6

About 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene

4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene (PubChem CID 115687928) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
PubChem CID115687928
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
SMILESCOCCC(C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14FNO4/c1-8(5-6-16-2)17-11-7-9(12)3-4-10(11)13(14)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLZCVDFVXSGPMMB-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl N-[3-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 58413304
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
N-[[5-fluoro-2-(4-methoxybutan-2-yloxy)phenyl]methyl]propan-2-amine
CID 107696080

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene?
The IUPAC name of 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene (CID 115687928) is 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene.
What is the SMILES notation for 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene?
The canonical SMILES for 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene is COCCC(C)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene?
The InChIKey is LZCVDFVXSGPMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-8(5-6-16-2)17-11-7-9(12)3-4-10(11)13(14)15/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene?
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene has a molecular weight of 243.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene is sourced from PubChem (CID 115687928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).