1-bromo-3-(trifluoromethoxy)propane

C4H6BrF3O — CID 53255476

IUPAC1-bromo-3-(trifluoromethoxy)propane
SMILESFC(F)(F)OCCCBr
InChIInChI=1S/C4H6BrF3O/c5-2-1-3-9-4(6,7)8/h1-3H2
InChIKeySCMQDRYYWOLCHV-UHFFFAOYSA-N
MW206.99 g/mol
LogP2.31
Rot. Bonds3

About 1-bromo-3-(trifluoromethoxy)propane

1-bromo-3-(trifluoromethoxy)propane (PubChem CID 53255476) has the molecular formula C4H6BrF3O and a molecular weight of 206.99 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethoxy)propane.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethoxy)propane
PubChem CID53255476
Molecular FormulaC4H6BrF3O
Molecular Weight206.99 g/mol
Exact Mass205.96
IUPAC Name1-bromo-3-(trifluoromethoxy)propane
SMILESFC(F)(F)OCCCBr
InChIInChI=1S/C4H6BrF3O/c5-2-1-3-9-4(6,7)8/h1-3H2
InChIKeySCMQDRYYWOLCHV-UHFFFAOYSA-N
XLogP2.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(trifluoromethoxy)propane 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-(trifluoromethoxy)propane?
The IUPAC name of 1-bromo-3-(trifluoromethoxy)propane (CID 53255476) is 1-bromo-3-(trifluoromethoxy)propane.
What is the SMILES notation for 1-bromo-3-(trifluoromethoxy)propane?
The canonical SMILES for 1-bromo-3-(trifluoromethoxy)propane is FC(F)(F)OCCCBr.
What is the InChIKey of 1-bromo-3-(trifluoromethoxy)propane?
The InChIKey is SCMQDRYYWOLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O/c5-2-1-3-9-4(6,7)8/h1-3H2.
What are the key properties of 1-bromo-3-(trifluoromethoxy)propane?
1-bromo-3-(trifluoromethoxy)propane has a molecular weight of 206.99 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethoxy)propane is sourced from PubChem (CID 53255476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).