5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine

C8H11F3O — CID 123556682

IUPAC5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine
SMILESCC1=CCC(C(F)(F)F)OCC1
InChIInChI=1S/C8H11F3O/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,7H,3-5H2,1H3
InChIKeyXIJDCJCKPGGMSO-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.67
Rot. Bonds

About 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine

5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine (PubChem CID 123556682) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine
PubChem CID123556682
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine
SMILESCC1=CCC(C(F)(F)F)OCC1
InChIInChI=1S/C8H11F3O/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,7H,3-5H2,1H3
InChIKeyXIJDCJCKPGGMSO-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine (CID 123556682) is 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine is CC1=CCC(C(F)(F)F)OCC1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine?
The InChIKey is XIJDCJCKPGGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,7H,3-5H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine?
5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine has a molecular weight of 180.17 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 123556682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).