1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene

C9H9BrFNO3 — CID 62368338

IUPAC1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1OCCCBr
InChIInChI=1S/C9H9BrFNO3/c10-4-1-5-15-9-3-2-7(11)6-8(9)12(13)14/h2-3,6H,1,4-5H2
InChIKeyUKTXXVLOIAXJOA-UHFFFAOYSA-N
MW278.08 g/mol
LogP2.90
Rot. Bonds5

About 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene

1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene (PubChem CID 62368338) has the molecular formula C9H9BrFNO3 and a molecular weight of 278.08 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
PubChem CID62368338
Molecular FormulaC9H9BrFNO3
Molecular Weight278.08 g/mol
Exact Mass276.97
IUPAC Name1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1OCCCBr
InChIInChI=1S/C9H9BrFNO3/c10-4-1-5-15-9-3-2-7(11)6-8(9)12(13)14/h2-3,6H,1,4-5H2
InChIKeyUKTXXVLOIAXJOA-UHFFFAOYSA-N
XLogP2.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 52.90
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

2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590
5-(4-fluoro-2-nitrophenoxy)-N'-hydroxypentanimidamide
CID 55068583
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484
1-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene (CID 62368338) is 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1OCCCBr.
What is the InChIKey of 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene?
The InChIKey is UKTXXVLOIAXJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO3/c10-4-1-5-15-9-3-2-7(11)6-8(9)12(13)14/h2-3,6H,1,4-5H2.
What are the key properties of 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene?
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene has a molecular weight of 278.08 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 62368338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).