3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane

C9H17F3O — CID 89094500

IUPAC3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-7(2)8(3)4-5-13-6-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyGDCZXKVHMCCHMO-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.25
Rot. Bonds5

About 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane

3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 89094500) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID89094500
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-7(2)8(3)4-5-13-6-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyGDCZXKVHMCCHMO-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.25
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 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane (CID 89094500) is 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane is CC(C)C(C)CCOCC(F)(F)F.
What is the InChIKey of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is GDCZXKVHMCCHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-7(2)8(3)4-5-13-6-9(10,11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 198.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 89094500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).