4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane

C12H15F9O — CID 146271582

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H15F9O/c1-8(2)5-3-7(4-6-8)22-9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,3-6H2,1-2H3
InChIKeyLRIUUABRPHJIGB-UHFFFAOYSA-N
MW346.23 g/mol
LogP5.40
Rot. Bonds2

About 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane

4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane (PubChem CID 146271582) has the molecular formula C12H15F9O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane
PubChem CID146271582
Molecular FormulaC12H15F9O
Molecular Weight346.23 g/mol
Exact Mass346.10
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H15F9O/c1-8(2)5-3-7(4-6-8)22-9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,3-6H2,1-2H3
InChIKeyLRIUUABRPHJIGB-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.23
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane (CID 146271582) is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane is CC1(C)CCC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane?
The InChIKey is LRIUUABRPHJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O/c1-8(2)5-3-7(4-6-8)22-9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,3-6H2,1-2H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane?
4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane has a molecular weight of 346.23 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,1-dimethylcyclohexane is sourced from PubChem (CID 146271582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).