3-methyl-1-(1,2,2-trifluoroethenoxy)butane

C7H11F3O — CID 22119356

IUPAC3-methyl-1-(1,2,2-trifluoroethenoxy)butane
SMILESCC(C)CCOC(F)=C(F)F
InChIInChI=1S/C7H11F3O/c1-5(2)3-4-11-7(10)6(8)9/h5H,3-4H2,1-2H3
InChIKeyLVOZZMBXTZMRHE-UHFFFAOYSA-N
MW168.16 g/mol
LogP3.08
Rot. Bonds4

About 3-methyl-1-(1,2,2-trifluoroethenoxy)butane

3-methyl-1-(1,2,2-trifluoroethenoxy)butane (PubChem CID 22119356) has the molecular formula C7H11F3O and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-methyl-1-(1,2,2-trifluoroethenoxy)butane.

Molecular Properties

Compound Name3-methyl-1-(1,2,2-trifluoroethenoxy)butane
PubChem CID22119356
Molecular FormulaC7H11F3O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name3-methyl-1-(1,2,2-trifluoroethenoxy)butane
SMILESCC(C)CCOC(F)=C(F)F
InChIInChI=1S/C7H11F3O/c1-5(2)3-4-11-7(10)6(8)9/h5H,3-4H2,1-2H3
InChIKeyLVOZZMBXTZMRHE-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,2-trifluoroethenoxy)butane?
The IUPAC name of 3-methyl-1-(1,2,2-trifluoroethenoxy)butane (CID 22119356) is 3-methyl-1-(1,2,2-trifluoroethenoxy)butane.
What is the SMILES notation for 3-methyl-1-(1,2,2-trifluoroethenoxy)butane?
The canonical SMILES for 3-methyl-1-(1,2,2-trifluoroethenoxy)butane is CC(C)CCOC(F)=C(F)F.
What is the InChIKey of 3-methyl-1-(1,2,2-trifluoroethenoxy)butane?
The InChIKey is LVOZZMBXTZMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O/c1-5(2)3-4-11-7(10)6(8)9/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,2-trifluoroethenoxy)butane?
3-methyl-1-(1,2,2-trifluoroethenoxy)butane has a molecular weight of 168.16 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,2-trifluoroethenoxy)butane is sourced from PubChem (CID 22119356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).