3-fluoro-1-(3-fluorobutoxy)butane

C8H16F2O — CID 155665438

IUPAC3-fluoro-1-(3-fluorobutoxy)butane
SMILESCC(F)CCOCCC(C)F
InChIInChI=1S/C8H16F2O/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyXQKKNNJYSXGJTF-UHFFFAOYSA-N
MW166.21 g/mol
LogP2.50
Rot. Bonds6

About 3-fluoro-1-(3-fluorobutoxy)butane

3-fluoro-1-(3-fluorobutoxy)butane (PubChem CID 155665438) has the molecular formula C8H16F2O and a molecular weight of 166.21 g/mol. Its IUPAC name is 3-fluoro-1-(3-fluorobutoxy)butane.

Molecular Properties

Compound Name3-fluoro-1-(3-fluorobutoxy)butane
PubChem CID155665438
Molecular FormulaC8H16F2O
Molecular Weight166.21 g/mol
Exact Mass166.12
IUPAC Name3-fluoro-1-(3-fluorobutoxy)butane
SMILESCC(F)CCOCCC(C)F
InChIInChI=1S/C8H16F2O/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyXQKKNNJYSXGJTF-UHFFFAOYSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 52.50
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 3-fluoro-1-(3-fluorobutoxy)butane?
The IUPAC name of 3-fluoro-1-(3-fluorobutoxy)butane (CID 155665438) is 3-fluoro-1-(3-fluorobutoxy)butane.
What is the SMILES notation for 3-fluoro-1-(3-fluorobutoxy)butane?
The canonical SMILES for 3-fluoro-1-(3-fluorobutoxy)butane is CC(F)CCOCCC(C)F.
What is the InChIKey of 3-fluoro-1-(3-fluorobutoxy)butane?
The InChIKey is XQKKNNJYSXGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2O/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-fluoro-1-(3-fluorobutoxy)butane?
3-fluoro-1-(3-fluorobutoxy)butane has a molecular weight of 166.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-fluorobutoxy)butane is sourced from PubChem (CID 155665438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).