3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane

C13H14BrF3O2 — CID 66042036

IUPAC3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
SMILESFC(F)(F)Oc1ccc(CC2(CBr)CCOC2)cc1
InChIInChI=1S/C13H14BrF3O2/c14-8-12(5-6-18-9-12)7-10-1-3-11(4-2-10)19-13(15,16)17/h1-4H,5-9H2
InChIKeyMDLBARLDZJALCX-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.93
Rot. Bonds4

About 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane

3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane (PubChem CID 66042036) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
PubChem CID66042036
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
SMILESFC(F)(F)Oc1ccc(CC2(CBr)CCOC2)cc1
InChIInChI=1S/C13H14BrF3O2/c14-8-12(5-6-18-9-12)7-10-1-3-11(4-2-10)19-13(15,16)17/h1-4H,5-9H2
InChIKeyMDLBARLDZJALCX-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(trifluoromethoxy)phenyl]methyl]oxan-4-ol
CID 65145878
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]methanamine
CID 66025755
3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
CID 66043066
1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene
CID 106798588
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]oxan-4-ol
CID 65148770
3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine
CID 130576386
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
CID 102863787
4-(aminomethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120920598
[3-benzyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 45197621
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane (CID 66042036) is 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane is FC(F)(F)Oc1ccc(CC2(CBr)CCOC2)cc1.
What is the InChIKey of 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane?
The InChIKey is MDLBARLDZJALCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c14-8-12(5-6-18-9-12)7-10-1-3-11(4-2-10)19-13(15,16)17/h1-4H,5-9H2.
What are the key properties of 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane?
3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane has a molecular weight of 339.15 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane is sourced from PubChem (CID 66042036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).