1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane

C9H15BrF6O2 — CID 118559839

IUPAC1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.FC(OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C6H14O.C3HBrF6O/c1-5(2)7-6(3)4;4-2(6,7)1(5)11-3(8,9)10/h5-6H,1-4H3;1H
InChIKeyPHFRKHTVBKLMDX-UHFFFAOYSA-N
MW349.11 g/mol
LogP4.63
Rot. Bonds4

About 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane

1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane (PubChem CID 118559839) has the molecular formula C9H15BrF6O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane.

Molecular Properties

Compound Name1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane
PubChem CID118559839
Molecular FormulaC9H15BrF6O2
Molecular Weight349.11 g/mol
Exact Mass348.02
IUPAC Name1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.FC(OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C6H14O.C3HBrF6O/c1-5(2)7-6(3)4;4-2(6,7)1(5)11-3(8,9)10/h5-6H,1-4H3;1H
InChIKeyPHFRKHTVBKLMDX-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane?
The IUPAC name of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane (CID 118559839) is 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane.
What is the SMILES notation for 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane?
The canonical SMILES for 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane is CC(C)OC(C)C.FC(OC(F)(F)F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane?
The InChIKey is PHFRKHTVBKLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C3HBrF6O/c1-5(2)7-6(3)4;4-2(6,7)1(5)11-3(8,9)10/h5-6H,1-4H3;1H.
What are the key properties of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane?
1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane has a molecular weight of 349.11 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane;2-propan-2-yloxypropane is sourced from PubChem (CID 118559839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).