2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane

C11H11BrClF3OS — CID 112745604

IUPAC2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane
SMILESFC(F)(F)c1csc(C(Cl)C2CCCCO2)c1Br
InChIInChI=1S/C11H11BrClF3OS/c12-8-6(11(14,15)16)5-18-10(8)9(13)7-3-1-2-4-17-7/h5,7,9H,1-4H2
InChIKeyLJLVXLNQEMMBMN-UHFFFAOYSA-N
MW363.63 g/mol
LogP5.38
Rot. Bonds2

About 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane

2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane (PubChem CID 112745604) has the molecular formula C11H11BrClF3OS and a molecular weight of 363.63 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane
PubChem CID112745604
Molecular FormulaC11H11BrClF3OS
Molecular Weight363.63 g/mol
Exact Mass361.94
IUPAC Name2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane
SMILESFC(F)(F)c1csc(C(Cl)C2CCCCO2)c1Br
InChIInChI=1S/C11H11BrClF3OS/c12-8-6(11(14,15)16)5-18-10(8)9(13)7-3-1-2-4-17-7/h5,7,9H,1-4H2
InChIKeyLJLVXLNQEMMBMN-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-Bromo-4-methylthiophen-2-yl)-chloromethyl]oxane
CID 79992129
2-[(3-Bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane
CID 130689945
2-[(4-Bromothiophen-2-yl)methyl]-2-(chloromethyl)oxane
CID 131115472

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane (CID 112745604) is 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane is FC(F)(F)c1csc(C(Cl)C2CCCCO2)c1Br.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane?
The InChIKey is LJLVXLNQEMMBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3OS/c12-8-6(11(14,15)16)5-18-10(8)9(13)7-3-1-2-4-17-7/h5,7,9H,1-4H2.
What are the key properties of 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane?
2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane has a molecular weight of 363.63 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-chloromethyl]oxane is sourced from PubChem (CID 112745604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).