4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene

C11H11BrF4O — CID 102747048

IUPAC4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC(CBr)COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF4O/c1-7(5-12)6-17-8-2-3-10(13)9(4-8)11(14,15)16/h2-4,7H,5-6H2,1H3
InChIKeyDHFOBNRVRCVORC-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.25
Rot. Bonds4

About 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene

4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 102747048) has the molecular formula C11H11BrF4O and a molecular weight of 315.10 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID102747048
Molecular FormulaC11H11BrF4O
Molecular Weight315.10 g/mol
Exact Mass313.99
IUPAC Name4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC(CBr)COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF4O/c1-7(5-12)6-17-8-2-3-10(13)9(4-8)11(14,15)16/h2-4,7H,5-6H2,1H3
InChIKeyDHFOBNRVRCVORC-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene 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 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene (CID 102747048) is 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene is CC(CBr)COc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is DHFOBNRVRCVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4O/c1-7(5-12)6-17-8-2-3-10(13)9(4-8)11(14,15)16/h2-4,7H,5-6H2,1H3.
What are the key properties of 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene?
4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 315.10 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 102747048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).