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

C10H11BrFNO3 — CID 43165171

IUPAC2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCCCCBr
InChIInChI=1S/C10H11BrFNO3/c11-5-1-2-6-16-10-7-8(12)3-4-9(10)13(14)15/h3-4,7H,1-2,5-6H2
InChIKeyZKOAVBCLZSPACC-UHFFFAOYSA-N
MW292.10 g/mol
LogP3.29
Rot. Bonds6

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

2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene (PubChem CID 43165171) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
PubChem CID43165171
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OCCCCBr
InChIInChI=1S/C10H11BrFNO3/c11-5-1-2-6-16-10-7-8(12)3-4-9(10)13(14)15/h3-4,7H,1-2,5-6H2
InChIKeyZKOAVBCLZSPACC-UHFFFAOYSA-N
XLogP3.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
1-[3-(5-fluoro-2-nitrophenoxy)propyl]imidazole
CID 112728227
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene (CID 43165171) is 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1OCCCCBr.
What is the InChIKey of 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene?
The InChIKey is ZKOAVBCLZSPACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c11-5-1-2-6-16-10-7-8(12)3-4-9(10)13(14)15/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene?
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene has a molecular weight of 292.10 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 43165171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).