1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene

C9H9BrFNO3 — CID 70699855

IUPAC1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrFNO3/c1-5(2)15-9-7(10)3-6(11)4-8(9)12(13)14/h3-5H,1-2H3
InChIKeyRTBBAMMIBRXCEE-UHFFFAOYSA-N
MW278.08 g/mol
LogP3.28
Rot. Bonds3

About 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene

1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene (PubChem CID 70699855) has the molecular formula C9H9BrFNO3 and a molecular weight of 278.08 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene
PubChem CID70699855
Molecular FormulaC9H9BrFNO3
Molecular Weight278.08 g/mol
Exact Mass276.97
IUPAC Name1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrFNO3/c1-5(2)15-9-7(10)3-6(11)4-8(9)12(13)14/h3-5H,1-2H3
InChIKeyRTBBAMMIBRXCEE-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene (CID 70699855) is 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene is CC(C)Oc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene?
The InChIKey is RTBBAMMIBRXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO3/c1-5(2)15-9-7(10)3-6(11)4-8(9)12(13)14/h3-5H,1-2H3.
What are the key properties of 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene?
1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene has a molecular weight of 278.08 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 70699855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).