1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane

C5H3F9O — CID 19063458

IUPAC1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane
SMILESFC(C(F)(F)F)C(F)(F)COC(F)(F)F
InChIInChI=1S/C5H3F9O/c6-2(4(9,10)11)3(7,8)1-15-5(12,13)14/h2H,1H2
InChIKeyVAYMHGRUTJPRGK-UHFFFAOYSA-N
MW250.06 g/mol
LogP3.06
Rot. Bonds3

About 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane

1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane (PubChem CID 19063458) has the molecular formula C5H3F9O and a molecular weight of 250.06 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane
PubChem CID19063458
Molecular FormulaC5H3F9O
Molecular Weight250.06 g/mol
Exact Mass250.00
IUPAC Name1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane
SMILESFC(C(F)(F)F)C(F)(F)COC(F)(F)F
InChIInChI=1S/C5H3F9O/c6-2(4(9,10)11)3(7,8)1-15-5(12,13)14/h2H,1H2
InChIKeyVAYMHGRUTJPRGK-UHFFFAOYSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane (CID 19063458) is 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane is FC(C(F)(F)F)C(F)(F)COC(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane?
The InChIKey is VAYMHGRUTJPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O/c6-2(4(9,10)11)3(7,8)1-15-5(12,13)14/h2H,1H2.
What are the key properties of 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane?
1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane has a molecular weight of 250.06 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoro-4-(trifluoromethoxy)butane is sourced from PubChem (CID 19063458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).