2,2,4-trimethyl-3-(trifluoromethoxy)pentane

C9H17F3O — CID 58548766

IUPAC2,2,4-trimethyl-3-(trifluoromethoxy)pentane
SMILESCC(C)C(OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H17F3O/c1-6(2)7(8(3,4)5)13-9(10,11)12/h6-7H,1-5H3
InChIKeyUJYJEMTZDREZMI-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.59
Rot. Bonds2

About 2,2,4-trimethyl-3-(trifluoromethoxy)pentane

2,2,4-trimethyl-3-(trifluoromethoxy)pentane (PubChem CID 58548766) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-(trifluoromethoxy)pentane.

Molecular Properties

Compound Name2,2,4-trimethyl-3-(trifluoromethoxy)pentane
PubChem CID58548766
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name2,2,4-trimethyl-3-(trifluoromethoxy)pentane
SMILESCC(C)C(OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H17F3O/c1-6(2)7(8(3,4)5)13-9(10,11)12/h6-7H,1-5H3
InChIKeyUJYJEMTZDREZMI-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-(trifluoromethoxy)pentane?
The IUPAC name of 2,2,4-trimethyl-3-(trifluoromethoxy)pentane (CID 58548766) is 2,2,4-trimethyl-3-(trifluoromethoxy)pentane.
What is the SMILES notation for 2,2,4-trimethyl-3-(trifluoromethoxy)pentane?
The canonical SMILES for 2,2,4-trimethyl-3-(trifluoromethoxy)pentane is CC(C)C(OC(F)(F)F)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethyl-3-(trifluoromethoxy)pentane?
The InChIKey is UJYJEMTZDREZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-6(2)7(8(3,4)5)13-9(10,11)12/h6-7H,1-5H3.
What are the key properties of 2,2,4-trimethyl-3-(trifluoromethoxy)pentane?
2,2,4-trimethyl-3-(trifluoromethoxy)pentane has a molecular weight of 198.23 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-(trifluoromethoxy)pentane is sourced from PubChem (CID 58548766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).