1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane

C12H8F18O — CID 87791067

IUPAC1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane
SMILESFC(F)(F)C(CCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F18O/c13-7(14,15)5(8(16,17)18,9(19,20)21)1-3-31-4-2-6(10(22,23)24,11(25,26)27)12(28,29)30/h1-4H2
InChIKeyLJSHUEOJNQAVCH-UHFFFAOYSA-N
MW510.16 g/mol
LogP7.13
Rot. Bonds6

About 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane

1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane (PubChem CID 87791067) has the molecular formula C12H8F18O and a molecular weight of 510.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane
PubChem CID87791067
Molecular FormulaC12H8F18O
Molecular Weight510.16 g/mol
Exact Mass510.03
IUPAC Name1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane
SMILESFC(F)(F)C(CCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F18O/c13-7(14,15)5(8(16,17)18,9(19,20)21)1-3-31-4-2-6(10(22,23)24,11(25,26)27)12(28,29)30/h1-4H2
InChIKeyLJSHUEOJNQAVCH-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.16
LogP ≤ 57.13
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 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane (CID 87791067) is 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane is FC(F)(F)C(CCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane?
The InChIKey is LJSHUEOJNQAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F18O/c13-7(14,15)5(8(16,17)18,9(19,20)21)1-3-31-4-2-6(10(22,23)24,11(25,26)27)12(28,29)30/h1-4H2.
What are the key properties of 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane has a molecular weight of 510.16 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butoxy]-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 87791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).