2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane

C12H12BrF3O — CID 103304168

IUPAC2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
SMILESFc1cc(F)c(C(Br)C2CCCCO2)cc1F
InChIInChI=1S/C12H12BrF3O/c13-12(11-3-1-2-4-17-11)7-5-9(15)10(16)6-8(7)14/h5-6,11-12H,1-4H2
InChIKeyBQOGLILFBGLQAI-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.11
Rot. Bonds2

About 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane

2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane (PubChem CID 103304168) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
PubChem CID103304168
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
SMILESFc1cc(F)c(C(Br)C2CCCCO2)cc1F
InChIInChI=1S/C12H12BrF3O/c13-12(11-3-1-2-4-17-11)7-5-9(15)10(16)6-8(7)14/h5-6,11-12H,1-4H2
InChIKeyBQOGLILFBGLQAI-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[bromo-(2,4,5-trifluorophenyl)methyl]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

N-methyl-1-(oxolan-2-yl)-1-(2,4,5-trifluorophenyl)methanamine
CID 103302330
2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
CID 103304271
(2,4-difluorophenyl)-(oxan-2-yl)methanol
CID 62214447
N-[oxolan-2-yl-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302939
2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
CID 61097286
7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543959
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
CID 55057373
5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019928
2-[bromo-(4-cyclohexylphenyl)methyl]oxane
CID 63440343
2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79731373

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane?
The IUPAC name of 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane (CID 103304168) is 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane?
The canonical SMILES for 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane is Fc1cc(F)c(C(Br)C2CCCCO2)cc1F.
What is the InChIKey of 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane?
The InChIKey is BQOGLILFBGLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c13-12(11-3-1-2-4-17-11)7-5-9(15)10(16)6-8(7)14/h5-6,11-12H,1-4H2.
What are the key properties of 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane?
2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane has a molecular weight of 309.12 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane is sourced from PubChem (CID 103304168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).