6-ethoxy-1,1,1-trifluoro-2-methylhexane

C9H17F3O — CID 58766551

IUPAC6-ethoxy-1,1,1-trifluoro-2-methylhexane
SMILESCCOCCCCC(C)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-3-13-7-5-4-6-8(2)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyQMPGYGTZHSQSLS-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds6

About 6-ethoxy-1,1,1-trifluoro-2-methylhexane

6-ethoxy-1,1,1-trifluoro-2-methylhexane (PubChem CID 58766551) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 6-ethoxy-1,1,1-trifluoro-2-methylhexane.

Molecular Properties

Compound Name6-ethoxy-1,1,1-trifluoro-2-methylhexane
PubChem CID58766551
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name6-ethoxy-1,1,1-trifluoro-2-methylhexane
SMILESCCOCCCCC(C)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-3-13-7-5-4-6-8(2)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyQMPGYGTZHSQSLS-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.39
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 6-ethoxy-1,1,1-trifluoro-2-methylhexane?
The IUPAC name of 6-ethoxy-1,1,1-trifluoro-2-methylhexane (CID 58766551) is 6-ethoxy-1,1,1-trifluoro-2-methylhexane.
What is the SMILES notation for 6-ethoxy-1,1,1-trifluoro-2-methylhexane?
The canonical SMILES for 6-ethoxy-1,1,1-trifluoro-2-methylhexane is CCOCCCCC(C)C(F)(F)F.
What is the InChIKey of 6-ethoxy-1,1,1-trifluoro-2-methylhexane?
The InChIKey is QMPGYGTZHSQSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-3-13-7-5-4-6-8(2)9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 6-ethoxy-1,1,1-trifluoro-2-methylhexane?
6-ethoxy-1,1,1-trifluoro-2-methylhexane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,1,1-trifluoro-2-methylhexane is sourced from PubChem (CID 58766551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).