3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane

C12H13BrF2O — CID 105410937

IUPAC3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
SMILESFc1cc(F)cc(CC2(CBr)CCOC2)c1
InChIInChI=1S/C12H13BrF2O/c13-7-12(1-2-16-8-12)6-9-3-10(14)5-11(15)4-9/h3-5H,1-2,6-8H2
InChIKeyMNVOWGIWULYRNB-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.31
Rot. Bonds3

About 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane

3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane (PubChem CID 105410937) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
PubChem CID105410937
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
SMILESFc1cc(F)cc(CC2(CBr)CCOC2)c1
InChIInChI=1S/C12H13BrF2O/c13-7-12(1-2-16-8-12)6-9-3-10(14)5-11(15)4-9/h3-5H,1-2,6-8H2
InChIKeyMNVOWGIWULYRNB-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
CID 66049299
3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
CID 66042036
3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
CID 102863787
3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
CID 112654905
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
CID 105410994
N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 79709588
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
3-(bromomethyl)-3-(2,2-difluoroethyl)oxolane
CID 165446302
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
N-[[3-[(4-fluorophenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 62718679
3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine
CID 130576386

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane (CID 105410937) is 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane is Fc1cc(F)cc(CC2(CBr)CCOC2)c1.
What is the InChIKey of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane?
The InChIKey is MNVOWGIWULYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c13-7-12(1-2-16-8-12)6-9-3-10(14)5-11(15)4-9/h3-5H,1-2,6-8H2.
What are the key properties of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane?
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane has a molecular weight of 291.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane is sourced from PubChem (CID 105410937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).