2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane

C13H21F3O2 — CID 22976671

IUPAC2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane
SMILESCCOCOC(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-2-17-8-18-12(13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12H,2-8H2,1H3
InChIKeyKHCVIPPSSHSFHL-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane

2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane (PubChem CID 22976671) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane
PubChem CID22976671
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane
SMILESCCOCOC(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-2-17-8-18-12(13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12H,2-8H2,1H3
InChIKeyKHCVIPPSSHSFHL-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane (CID 22976671) is 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane is CCOCOC(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane?
The InChIKey is KHCVIPPSSHSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-2-17-8-18-12(13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12H,2-8H2,1H3.
What are the key properties of 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane?
2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane has a molecular weight of 266.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethoxy)-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 22976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).