1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene

C15H21BrFNO3 — CID 65006237

IUPAC1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene
SMILESCCCC(CBr)(CCC)COc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrFNO3/c1-3-7-15(10-16,8-4-2)11-21-14-6-5-12(17)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyZNCBWKREOPVTJJ-UHFFFAOYSA-N
MW362.24 g/mol
LogP5.09
Rot. Bonds9

About 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene

1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene (PubChem CID 65006237) has the molecular formula C15H21BrFNO3 and a molecular weight of 362.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene
PubChem CID65006237
Molecular FormulaC15H21BrFNO3
Molecular Weight362.24 g/mol
Exact Mass361.07
IUPAC Name1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene
SMILESCCCC(CBr)(CCC)COc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrFNO3/c1-3-7-15(10-16,8-4-2)11-21-14-6-5-12(17)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyZNCBWKREOPVTJJ-UHFFFAOYSA-N
XLogP5.09
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.09
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

1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 62368041
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
4-[(4-fluoro-2-nitrophenoxy)methyl]piperidin-4-ol
CID 81041016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene (CID 65006237) is 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene is CCCC(CBr)(CCC)COc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene?
The InChIKey is ZNCBWKREOPVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO3/c1-3-7-15(10-16,8-4-2)11-21-14-6-5-12(17)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene?
1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene has a molecular weight of 362.24 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentoxy]-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 65006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).