2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene

C13H18FNO4 — CID 107348769

IUPAC2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
SMILESCC(C)(C)OCCOCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FNO4/c1-13(2,3)19-8-7-18-9-10-5-4-6-11(12(10)14)15(16)17/h4-6H,7-9H2,1-3H3
InChIKeyXNKIZNXADZIYIM-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.07
Rot. Bonds6

About 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene

2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene (PubChem CID 107348769) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
PubChem CID107348769
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
SMILESCC(C)(C)OCCOCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FNO4/c1-13(2,3)19-8-7-18-9-10-5-4-6-11(12(10)14)15(16)17/h4-6H,7-9H2,1-3H3
InChIKeyXNKIZNXADZIYIM-UHFFFAOYSA-N
XLogP3.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.07
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

1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
CID 107348688
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
CID 107349963
2-[2-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
1-[(3-chlorophenyl)methoxymethyl]-2-fluoro-3-nitrobenzene
CID 107348744
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
CID 159928766
CID 159928766
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene (CID 107348769) is 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene is CC(C)(C)OCCOCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene?
The InChIKey is XNKIZNXADZIYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-13(2,3)19-8-7-18-9-10-5-4-6-11(12(10)14)15(16)17/h4-6H,7-9H2,1-3H3.
What are the key properties of 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene?
2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene has a molecular weight of 271.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene is sourced from PubChem (CID 107348769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).