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

C10H18BrF3O — CID 82955428

IUPAC1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane
SMILESCC(C)(C)C(CBr)COCCC(F)(F)F
InChIInChI=1S/C10H18BrF3O/c1-9(2,3)8(6-11)7-15-5-4-10(12,13)14/h8H,4-7H2,1-3H3
InChIKeyRLRYZRLUCKPUKD-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.01
Rot. Bonds5

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

1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane (PubChem CID 82955428) has the molecular formula C10H18BrF3O and a molecular weight of 291.15 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane
PubChem CID82955428
Molecular FormulaC10H18BrF3O
Molecular Weight291.15 g/mol
Exact Mass290.05
IUPAC Name1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane
SMILESCC(C)(C)C(CBr)COCCC(F)(F)F
InChIInChI=1S/C10H18BrF3O/c1-9(2,3)8(6-11)7-15-5-4-10(12,13)14/h8H,4-7H2,1-3H3
InChIKeyRLRYZRLUCKPUKD-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane?
The IUPAC name of 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane (CID 82955428) is 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane.
What is the SMILES notation for 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane?
The canonical SMILES for 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane is CC(C)(C)C(CBr)COCCC(F)(F)F.
What is the InChIKey of 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane?
The InChIKey is RLRYZRLUCKPUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrF3O/c1-9(2,3)8(6-11)7-15-5-4-10(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane?
1-bromo-3,3-dimethyl-2-(3,3,3-trifluoropropoxymethyl)butane has a molecular weight of 291.15 g/mol, XLogP of 4.01, 5 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-(3,3,3-trifluoropropoxymethyl)butane is sourced from PubChem (CID 82955428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).