4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene

C10H11BrFNO2 — CID 82255130

IUPAC4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
SMILESCC(C)(Br)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrFNO2/c1-10(2,11)6-7-3-4-8(12)9(5-7)13(14)15/h3-5H,6H2,1-2H3
InChIKeyJSBFNRHSOIWHKD-UHFFFAOYSA-N
MW276.11 g/mol
LogP3.45
Rot. Bonds3

About 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene

4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene (PubChem CID 82255130) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
PubChem CID82255130
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
SMILESCC(C)(Br)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrFNO2/c1-10(2,11)6-7-3-4-8(12)9(5-7)13(14)15/h3-5H,6H2,1-2H3
InChIKeyJSBFNRHSOIWHKD-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
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CID 82255524
1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
CID 149135058
1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
CID 67775403
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CID 43232414
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
CID 58240601
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
CID 156599993

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene?
The IUPAC name of 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene (CID 82255130) is 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene.
What is the SMILES notation for 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene?
The canonical SMILES for 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene is CC(C)(Br)Cc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene?
The InChIKey is JSBFNRHSOIWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-10(2,11)6-7-3-4-8(12)9(5-7)13(14)15/h3-5H,6H2,1-2H3.
What are the key properties of 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene?
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene has a molecular weight of 276.11 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene is sourced from PubChem (CID 82255130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).