3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane

C11H18BrF3O2 — CID 66042068

IUPAC3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane
SMILESFC(F)(F)COCCCC1(CBr)CCCOC1
InChIInChI=1S/C11H18BrF3O2/c12-7-10(3-1-5-16-8-10)4-2-6-17-9-11(13,14)15/h1-9H2
InChIKeyRPEJIQKRTQCNHM-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.54
Rot. Bonds6

About 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane

3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane (PubChem CID 66042068) has the molecular formula C11H18BrF3O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane
PubChem CID66042068
Molecular FormulaC11H18BrF3O2
Molecular Weight319.16 g/mol
Exact Mass318.04
IUPAC Name3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane
SMILESFC(F)(F)COCCCC1(CBr)CCCOC1
InChIInChI=1S/C11H18BrF3O2/c12-7-10(3-1-5-16-8-10)4-2-6-17-9-11(13,14)15/h1-9H2
InChIKeyRPEJIQKRTQCNHM-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
CID 65002547
3-(Bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
CID 66040662
3-(Bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048048
4-(Bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane
CID 66048214
4-(Bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048474
3-(Bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane
CID 66048544
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66048677
4-(Bromomethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
CID 66050172
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 66050202
1-(Bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclohexane
CID 82004150
1-(Bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane
CID 82790058
1-(Bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane
CID 82953885

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The IUPAC name of 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane (CID 66042068) is 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane.
What is the SMILES notation for 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The canonical SMILES for 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane is FC(F)(F)COCCCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The InChIKey is RPEJIQKRTQCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3O2/c12-7-10(3-1-5-16-8-10)4-2-6-17-9-11(13,14)15/h1-9H2.
What are the key properties of 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane has a molecular weight of 319.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane is sourced from PubChem (CID 66042068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).