1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene

C11H14FNO3 — CID 67775403

IUPAC1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
SMILESCOCC(C)(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14FNO3/c1-11(2,7-16-3)8-4-5-9(12)10(6-8)13(14)15/h4-6H,7H2,1-3H3
InChIKeyKXSWVJCKIGXFDC-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.66
Rot. Bonds4

About 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene

1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene (PubChem CID 67775403) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
PubChem CID67775403
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
SMILESCOCC(C)(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14FNO3/c1-11(2,7-16-3)8-4-5-9(12)10(6-8)13(14)15/h4-6H,7H2,1-3H3
InChIKeyKXSWVJCKIGXFDC-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
CID 131953291
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
CID 158839893
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
CID 149135058
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene (CID 67775403) is 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene is COCC(C)(C)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene?
The InChIKey is KXSWVJCKIGXFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(2,7-16-3)8-4-5-9(12)10(6-8)13(14)15/h4-6H,7H2,1-3H3.
What are the key properties of 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene?
1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene has a molecular weight of 227.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene is sourced from PubChem (CID 67775403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).