1-bromo-2-(2,2-difluoroethoxymethyl)butane

C7H13BrF2O — CID 82004964

IUPAC1-bromo-2-(2,2-difluoroethoxymethyl)butane
SMILESCCC(CBr)COCC(F)F
InChIInChI=1S/C7H13BrF2O/c1-2-6(3-8)4-11-5-7(9)10/h6-7H,2-5H2,1H3
InChIKeyXZFZGOXYVPJOHS-UHFFFAOYSA-N
MW231.08 g/mol
LogP2.69
Rot. Bonds6

About 1-bromo-2-(2,2-difluoroethoxymethyl)butane

1-bromo-2-(2,2-difluoroethoxymethyl)butane (PubChem CID 82004964) has the molecular formula C7H13BrF2O and a molecular weight of 231.08 g/mol. Its IUPAC name is 1-bromo-2-(2,2-difluoroethoxymethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(2,2-difluoroethoxymethyl)butane
PubChem CID82004964
Molecular FormulaC7H13BrF2O
Molecular Weight231.08 g/mol
Exact Mass230.01
IUPAC Name1-bromo-2-(2,2-difluoroethoxymethyl)butane
SMILESCCC(CBr)COCC(F)F
InChIInChI=1S/C7H13BrF2O/c1-2-6(3-8)4-11-5-7(9)10/h6-7H,2-5H2,1H3
InChIKeyXZFZGOXYVPJOHS-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.69
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

1-Bromo-4-(2,2,2-trifluoroethoxy)butane
CID 43165182
(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane
CID 135290113
1-(2-Bromo-1,1,2-trifluoroethoxy)-2-methylpropane
CID 139683176
1-(2-Bromo-1,1,2-trifluoroethoxy)butane
CID 139683182
4-Bromo-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 61732497
1-Bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pentane
CID 64673151
1-(2-Bromo-3,3,3-trifluoropropoxy)-3-methylbutane
CID 64759532
1-(2-Bromo-3,3,3-trifluoropropoxy)-2-methylpropane
CID 64759728
2-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)butane
CID 64995389
1-Bromo-2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propane
CID 64995390
1-Bromo-2-methyl-3-(2,2,2-trifluoroethoxy)propane
CID 64995567
1-Bromo-2-(2,2,2-trifluoroethoxymethyl)pentane
CID 65010979

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2,2-difluoroethoxymethyl)butane?
The IUPAC name of 1-bromo-2-(2,2-difluoroethoxymethyl)butane (CID 82004964) is 1-bromo-2-(2,2-difluoroethoxymethyl)butane.
What is the SMILES notation for 1-bromo-2-(2,2-difluoroethoxymethyl)butane?
The canonical SMILES for 1-bromo-2-(2,2-difluoroethoxymethyl)butane is CCC(CBr)COCC(F)F.
What is the InChIKey of 1-bromo-2-(2,2-difluoroethoxymethyl)butane?
The InChIKey is XZFZGOXYVPJOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF2O/c1-2-6(3-8)4-11-5-7(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 1-bromo-2-(2,2-difluoroethoxymethyl)butane?
1-bromo-2-(2,2-difluoroethoxymethyl)butane has a molecular weight of 231.08 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,2-difluoroethoxymethyl)butane is sourced from PubChem (CID 82004964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).