1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane

C9H16BrF3O — CID 65016304

IUPAC1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane
SMILESCC(C)(C)C(CBr)COCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(2,3)7(4-10)5-14-6-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyUNHYDLSKGFTBKD-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.62
Rot. Bonds4

About 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane

1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane (PubChem CID 65016304) has the molecular formula C9H16BrF3O and a molecular weight of 277.12 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane
PubChem CID65016304
Molecular FormulaC9H16BrF3O
Molecular Weight277.12 g/mol
Exact Mass276.03
IUPAC Name1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane
SMILESCC(C)(C)C(CBr)COCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(2,3)7(4-10)5-14-6-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyUNHYDLSKGFTBKD-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The IUPAC name of 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane (CID 65016304) is 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane.
What is the SMILES notation for 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The canonical SMILES for 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane is CC(C)(C)C(CBr)COCC(F)(F)F.
What is the InChIKey of 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The InChIKey is UNHYDLSKGFTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O/c1-8(2,3)7(4-10)5-14-6-9(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane?
1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane has a molecular weight of 277.12 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane is sourced from PubChem (CID 65016304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).