1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane

C7H12BrF3O — CID 66049605

IUPAC1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
SMILESCC(CBr)CCOCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(4-8)2-3-12-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyOPIOZYYGWUCMLF-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.99
Rot. Bonds5

About 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane

1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane (PubChem CID 66049605) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
PubChem CID66049605
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
SMILESCC(CBr)CCOCC(F)(F)F
InChIInChI=1S/C7H12BrF3O/c1-6(4-8)2-3-12-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyOPIOZYYGWUCMLF-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
4-bromo-1-(2,2,2-trifluoroethoxy)pentane
CID 54772582
3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 126543060
1-bromo-4-butoxy-2-methylbutane
CID 66049175
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate
CID 175979999
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
2-methyl-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-1-amine
CID 64663720
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1-(2,2,2-trifluoroethoxy)pentan-3-ylhydrazine
CID 103151464
2,2-difluoro-3,6-dimethyl-1,8-bis(3-methylbutoxy)octane
CID 131996565

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane?
The IUPAC name of 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane (CID 66049605) is 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane.
What is the SMILES notation for 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane?
The canonical SMILES for 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane is CC(CBr)CCOCC(F)(F)F.
What is the InChIKey of 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane?
The InChIKey is OPIOZYYGWUCMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O/c1-6(4-8)2-3-12-5-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane?
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane has a molecular weight of 249.07 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane is sourced from PubChem (CID 66049605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).