1-(trifluoromethoxy)butane

C5H9F3O — CID 20725973

IUPAC1-(trifluoromethoxy)butane
SMILESCCCCOC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyJTNNVZKEKJAWNR-UHFFFAOYSA-N
MW142.12 g/mol
LogP2.32
Rot. Bonds3

About 1-(trifluoromethoxy)butane

1-(trifluoromethoxy)butane (PubChem CID 20725973) has the molecular formula C5H9F3O and a molecular weight of 142.12 g/mol. Its IUPAC name is 1-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1-(trifluoromethoxy)butane
PubChem CID20725973
Molecular FormulaC5H9F3O
Molecular Weight142.12 g/mol
Exact Mass142.06
IUPAC Name1-(trifluoromethoxy)butane
SMILESCCCCOC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyJTNNVZKEKJAWNR-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)butane?
The IUPAC name of 1-(trifluoromethoxy)butane (CID 20725973) is 1-(trifluoromethoxy)butane.
What is the SMILES notation for 1-(trifluoromethoxy)butane?
The canonical SMILES for 1-(trifluoromethoxy)butane is CCCCOC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)butane?
The InChIKey is JTNNVZKEKJAWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1-(trifluoromethoxy)butane?
1-(trifluoromethoxy)butane has a molecular weight of 142.12 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)butane is sourced from PubChem (CID 20725973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).