4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene

C11H13BrFNO3 — CID 64995464

IUPAC4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
SMILESCC(C)(CBr)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13BrFNO3/c1-11(2,6-12)7-17-8-3-4-10(14(15)16)9(13)5-8/h3-5H,6-7H2,1-2H3
InChIKeyAUSDRDUMPIPAHE-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.53
Rot. Bonds5

About 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene

4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene (PubChem CID 64995464) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
PubChem CID64995464
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
SMILESCC(C)(CBr)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13BrFNO3/c1-11(2,6-12)7-17-8-3-4-10(14(15)16)9(13)5-8/h3-5H,6-7H2,1-2H3
InChIKeyAUSDRDUMPIPAHE-UHFFFAOYSA-N
XLogP3.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

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CID 116790912
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
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N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
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2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene (CID 64995464) is 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene is CC(C)(CBr)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene?
The InChIKey is AUSDRDUMPIPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-11(2,6-12)7-17-8-3-4-10(14(15)16)9(13)5-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene?
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene has a molecular weight of 306.13 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene is sourced from PubChem (CID 64995464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).