1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene

C12H16BrFO2 — CID 86685498

IUPAC1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene
SMILESCOCOC(C)(C)c1c(F)cc(C)cc1Br
InChIInChI=1S/C12H16BrFO2/c1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4/h5-6H,7H2,1-4H3
InChIKeyOGHWZZMOCWKJQK-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.75
Rot. Bonds4

About 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene

1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene (PubChem CID 86685498) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene
PubChem CID86685498
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene
SMILESCOCOC(C)(C)c1c(F)cc(C)cc1Br
InChIInChI=1S/C12H16BrFO2/c1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4/h5-6H,7H2,1-4H3
InChIKeyOGHWZZMOCWKJQK-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene 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-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene?
The IUPAC name of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene (CID 86685498) is 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene?
The canonical SMILES for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene is COCOC(C)(C)c1c(F)cc(C)cc1Br.
What is the InChIKey of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene?
The InChIKey is OGHWZZMOCWKJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-8-5-9(13)11(10(14)6-8)12(2,3)16-7-15-4/h5-6H,7H2,1-4H3.
What are the key properties of 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene?
1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene has a molecular weight of 291.16 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-[2-(methoxymethoxy)propan-2-yl]-5-methylbenzene is sourced from PubChem (CID 86685498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).