dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate

C14H10BrF3O5 — CID 102107633

IUPACdimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(Br)cc2)(C(F)(F)F)O1
InChIInChI=1S/C14H10BrF3O5/c1-21-11(19)9-10(12(20)22-2)23-13(9,14(16,17)18)7-3-5-8(15)6-4-7/h3-6H,1-2H3
InChIKeyVZACOYQYYIKRCU-UHFFFAOYSA-N
MW395.13 g/mol
LogP2.84
Rot. Bonds3

About dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate

dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate (PubChem CID 102107633) has the molecular formula C14H10BrF3O5 and a molecular weight of 395.13 g/mol. Its IUPAC name is dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
PubChem CID102107633
Molecular FormulaC14H10BrF3O5
Molecular Weight395.13 g/mol
Exact Mass393.97
IUPAC Namedimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(Br)cc2)(C(F)(F)F)O1
InChIInChI=1S/C14H10BrF3O5/c1-21-11(19)9-10(12(20)22-2)23-13(9,14(16,17)18)7-3-5-8(15)6-4-7/h3-6H,1-2H3
InChIKeyVZACOYQYYIKRCU-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.13
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate 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

ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate
CID 102346319
dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490353
dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
CID 24894384
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170871893
methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364680
methyl 2-(4-bromophenyl)-5-methyl-2-morpholin-4-yl-3H-furan-4-carboxylate
CID 11315052
[4-bromo-N-(trifluoromethyl)anilino] acetate
CID 56944826
methyl 5-bromopyridine-2-carboxylate
CID 7016458
dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490360
methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
CID 10358244
dimethyl 2-bromo-6,9-dihydroxy-6-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
CID 71492712

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate (CID 102107633) is dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(Br)cc2)(C(F)(F)F)O1.
What is the InChIKey of dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate?
The InChIKey is VZACOYQYYIKRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3O5/c1-21-11(19)9-10(12(20)22-2)23-13(9,14(16,17)18)7-3-5-8(15)6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate?
dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate has a molecular weight of 395.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate is sourced from PubChem (CID 102107633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).