2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane

C8H13F3O — CID 169089718

IUPAC2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCCC(C)(C)O/C=C/C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-4-7(2,3)12-6-5-8(9,10)11/h5-6H,4H2,1-3H3/b6-5+
InChIKeyFGINQXMQEKOQGU-AATRIKPKSA-N
MW182.18 g/mol
LogP3.27
Rot. Bonds3

About 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane

2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (PubChem CID 169089718) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.

Molecular Properties

Compound Name2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
PubChem CID169089718
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCCC(C)(C)O/C=C/C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-4-7(2,3)12-6-5-8(9,10)11/h5-6H,4H2,1-3H3/b6-5+
InChIKeyFGINQXMQEKOQGU-AATRIKPKSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 53.27
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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Related Compounds

3-Methyl-1-(3,3,3-trifluoroprop-1-enoxy)butane
CID 140066402
2,2-dimethyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]propane
CID 169089719
3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089722
3-methyl-1-[(Z)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089724
2-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089727
2-methyl-3-[(Z)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089728
2-methyl-2-[(Z)-3,3,3-trifluoroprop-1-enoxy]propane
CID 169089733
2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]propane
CID 169089736
2-methyl-3-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089738
2,2-dimethyl-1-[(Z)-3,3,3-trifluoroprop-1-enoxy]propane
CID 169089739
2-methyl-1-[(Z)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089741
2-methyl-2-[(Z)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089742

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The IUPAC name of 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (CID 169089718) is 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.
What is the SMILES notation for 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The canonical SMILES for 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is CCC(C)(C)O/C=C/C(F)(F)F.
What is the InChIKey of 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The InChIKey is FGINQXMQEKOQGU-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13F3O/c1-4-7(2,3)12-6-5-8(9,10)11/h5-6H,4H2,1-3H3/b6-5+.
What are the key properties of 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane has a molecular weight of 182.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is sourced from PubChem (CID 169089718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).