7-ethoxy-1,1,1-trifluoroheptane

C9H17F3O — CID 19360901

IUPAC7-ethoxy-1,1,1-trifluoroheptane
SMILESCCOCCCCCCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-2-13-8-6-4-3-5-7-9(10,11)12/h2-8H2,1H3
InChIKeyHMVWMRCBYWCPIH-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.54
Rot. Bonds7

About 7-ethoxy-1,1,1-trifluoroheptane

7-ethoxy-1,1,1-trifluoroheptane (PubChem CID 19360901) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 7-ethoxy-1,1,1-trifluoroheptane.

Molecular Properties

Compound Name7-ethoxy-1,1,1-trifluoroheptane
PubChem CID19360901
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name7-ethoxy-1,1,1-trifluoroheptane
SMILESCCOCCCCCCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-2-13-8-6-4-3-5-7-9(10,11)12/h2-8H2,1H3
InChIKeyHMVWMRCBYWCPIH-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.54
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 7-ethoxy-1,1,1-trifluoroheptane?
The IUPAC name of 7-ethoxy-1,1,1-trifluoroheptane (CID 19360901) is 7-ethoxy-1,1,1-trifluoroheptane.
What is the SMILES notation for 7-ethoxy-1,1,1-trifluoroheptane?
The canonical SMILES for 7-ethoxy-1,1,1-trifluoroheptane is CCOCCCCCCC(F)(F)F.
What is the InChIKey of 7-ethoxy-1,1,1-trifluoroheptane?
The InChIKey is HMVWMRCBYWCPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-2-13-8-6-4-3-5-7-9(10,11)12/h2-8H2,1H3.
What are the key properties of 7-ethoxy-1,1,1-trifluoroheptane?
7-ethoxy-1,1,1-trifluoroheptane has a molecular weight of 198.23 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1,1,1-trifluoroheptane is sourced from PubChem (CID 19360901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).