1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane

C6H5F9 — CID 19091136

IUPAC1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane
SMILESCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H2,1H3
InChIKeyAALPAEKQSYKXPJ-UHFFFAOYSA-N
MW248.09 g/mol
LogP4.07
Rot. Bonds1

About 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane

1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane (PubChem CID 19091136) has the molecular formula C6H5F9 and a molecular weight of 248.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane
PubChem CID19091136
Molecular FormulaC6H5F9
Molecular Weight248.09 g/mol
Exact Mass248.02
IUPAC Name1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane
SMILESCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H2,1H3
InChIKeyAALPAEKQSYKXPJ-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane (CID 19091136) is 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane is CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane?
The InChIKey is AALPAEKQSYKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H2,1H3.
What are the key properties of 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane has a molecular weight of 248.09 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 19091136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).