2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene

C11H14FNO4 — CID 115777007

IUPAC2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
SMILESCOCCCCOc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H14FNO4/c1-16-6-2-3-7-17-9-4-5-11(13(14)15)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBIHDQCGHQVHMLK-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.54
Rot. Bonds7

About 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene

2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene (PubChem CID 115777007) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
PubChem CID115777007
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
SMILESCOCCCCOc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H14FNO4/c1-16-6-2-3-7-17-9-4-5-11(13(14)15)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBIHDQCGHQVHMLK-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': '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

N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
CID 22014733
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene?
The IUPAC name of 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene (CID 115777007) is 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene.
What is the SMILES notation for 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene?
The canonical SMILES for 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene is COCCCCOc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene?
The InChIKey is BIHDQCGHQVHMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-16-6-2-3-7-17-9-4-5-11(13(14)15)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene?
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene has a molecular weight of 243.23 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene is sourced from PubChem (CID 115777007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).