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

C8H13F3O — CID 169089722

IUPAC3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCC(C)CCO/C=C/C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2)3-5-12-6-4-8(9,10)11/h4,6-7H,3,5H2,1-2H3/b6-4+
InChIKeyPFTBEYVPQMKVMU-GQCTYLIASA-N
MW182.18 g/mol
LogP3.13
Rot. Bonds4

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

3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (PubChem CID 169089722) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.

Molecular Properties

Compound Name3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
PubChem CID169089722
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCC(C)CCO/C=C/C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2)3-5-12-6-4-8(9,10)11/h4,6-7H,3,5H2,1-2H3/b6-4+
InChIKeyPFTBEYVPQMKVMU-GQCTYLIASA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(Z)-3,3,3-trifluoroprop-1-enoxy]propane
CID 11116446
2-Methyl-1-(3,3,3-trifluoroprop-1-enoxy)propane
CID 85404833
3-Methyl-1-(3,3,3-trifluoroprop-1-enoxy)butane
CID 140066402
1-(3,3,3-Trifluoroprop-1-enoxy)butane
CID 140066403
4-Methyl-1-(3,3,3-trifluoroprop-1-enoxy)pentane
CID 140066405
2,2,4-Trifluoro-3-(2-prop-1-enoxyethyl)oxetane
CID 149621071
2,2-Difluoro-3-(2-prop-1-enoxyethyl)oxetane
CID 150963075
1-Butoxy-3,3-difluoro-2-methylbutane;prop-1-ene
CID 153577565
2-methyl-2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089718
2,2-dimethyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]propane
CID 169089719
3-methyl-1-[(Z)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089724
1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
CID 169089725

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The IUPAC name of 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (CID 169089722) is 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.
What is the SMILES notation for 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The canonical SMILES for 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is CC(C)CCO/C=C/C(F)(F)F.
What is the InChIKey of 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The InChIKey is PFTBEYVPQMKVMU-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13F3O/c1-7(2)3-5-12-6-4-8(9,10)11/h4,6-7H,3,5H2,1-2H3/b6-4+.
What are the key properties of 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane has a molecular weight of 182.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is sourced from PubChem (CID 169089722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).