2-bromo-2-butoxy-1,1,2-trifluoroethanol

C6H10BrF3O2 — CID 173107066

IUPAC2-bromo-2-butoxy-1,1,2-trifluoroethanol
SMILESCCCCOC(F)(Br)C(O)(F)F
InChIInChI=1S/C6H10BrF3O2/c1-2-3-4-12-5(7,8)6(9,10)11/h11H,2-4H2,1H3
InChIKeyYPQZFJJXWRXYQH-UHFFFAOYSA-N
MW251.04 g/mol
LogP2.41
Rot. Bonds5

About 2-bromo-2-butoxy-1,1,2-trifluoroethanol

2-bromo-2-butoxy-1,1,2-trifluoroethanol (PubChem CID 173107066) has the molecular formula C6H10BrF3O2 and a molecular weight of 251.04 g/mol. Its IUPAC name is 2-bromo-2-butoxy-1,1,2-trifluoroethanol.

Molecular Properties

Compound Name2-bromo-2-butoxy-1,1,2-trifluoroethanol
PubChem CID173107066
Molecular FormulaC6H10BrF3O2
Molecular Weight251.04 g/mol
Exact Mass249.98
IUPAC Name2-bromo-2-butoxy-1,1,2-trifluoroethanol
SMILESCCCCOC(F)(Br)C(O)(F)F
InChIInChI=1S/C6H10BrF3O2/c1-2-3-4-12-5(7,8)6(9,10)11/h11H,2-4H2,1H3
InChIKeyYPQZFJJXWRXYQH-UHFFFAOYSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(2-butoxyethoxy)-1,1,2,2-tetrafluoroethanol
CID 18995460
1-(1,1,2,2-tetrabromoethoxy)butane
CID 134894303
[bromo(dibutoxy)methyl]-methylsilane
CID 173219154
1-butoxy-4-(trifluoromethoxy)butane
CID 152923004
3-butoxy-1,1-difluoropropan-1-ol
CID 164768112
1,1,2-tributoxyethanol
CID 3022905
1-[1-butoxy-1-(trifluoromethoxy)ethoxy]butane
CID 22916515
2,2-dibutoxypropan-1-ol
CID 145497919
2-butoxy-1,1,1,2,3,3,4,4,5,5,5-undecafluoropentane
CID 151204416
1-[dibutoxy(tributoxymethoxy)methoxy]butane
CID 150729336
hafnium;2,2,2-tributoxyethanol
CID 175773541
1,1-dibutoxypropane-1,2,3-triol
CID 91123285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-butoxy-1,1,2-trifluoroethanol?
The IUPAC name of 2-bromo-2-butoxy-1,1,2-trifluoroethanol (CID 173107066) is 2-bromo-2-butoxy-1,1,2-trifluoroethanol.
What is the SMILES notation for 2-bromo-2-butoxy-1,1,2-trifluoroethanol?
The canonical SMILES for 2-bromo-2-butoxy-1,1,2-trifluoroethanol is CCCCOC(F)(Br)C(O)(F)F.
What is the InChIKey of 2-bromo-2-butoxy-1,1,2-trifluoroethanol?
The InChIKey is YPQZFJJXWRXYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O2/c1-2-3-4-12-5(7,8)6(9,10)11/h11H,2-4H2,1H3.
What are the key properties of 2-bromo-2-butoxy-1,1,2-trifluoroethanol?
2-bromo-2-butoxy-1,1,2-trifluoroethanol has a molecular weight of 251.04 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-butoxy-1,1,2-trifluoroethanol is sourced from PubChem (CID 173107066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).