2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane

C9H14BrF3O — CID 66345505

IUPAC2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane
SMILESCCC1(C)C(Br)CC1OCC(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-3-8(2)6(10)4-7(8)14-5-9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyOXGSDVDQHVPAAO-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.52
Rot. Bonds3

About 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane

2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane (PubChem CID 66345505) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane.

Molecular Properties

Compound Name2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane
PubChem CID66345505
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane
SMILESCCC1(C)C(Br)CC1OCC(F)(F)F
InChIInChI=1S/C9H14BrF3O/c1-3-8(2)6(10)4-7(8)14-5-9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyOXGSDVDQHVPAAO-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.52
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

4-(Bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66047621
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutane
CID 66048001
4-(Bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66048525
3-(Bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66050660
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane
CID 66275449
4-(Bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane
CID 66275879
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclopentane
CID 66276747
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
CID 66344874
2-Bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345088
2-Bromo-1,1-diethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345297
3-Bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane
CID 66358695
2-Bromo-1,1-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)cyclobutane
CID 66358898

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The IUPAC name of 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane (CID 66345505) is 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane.
What is the SMILES notation for 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The canonical SMILES for 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane is CCC1(C)C(Br)CC1OCC(F)(F)F.
What is the InChIKey of 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
The InChIKey is OXGSDVDQHVPAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c1-3-8(2)6(10)4-7(8)14-5-9(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane?
2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane has a molecular weight of 275.11 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane is sourced from PubChem (CID 66345505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).