4-propyl-2-(trifluoromethyl)oxepine

C10H11F3O — CID 135172323

IUPAC4-propyl-2-(trifluoromethyl)oxepine
SMILESCCCC1=CC=COC(C(F)(F)F)=C1
InChIInChI=1S/C10H11F3O/c1-2-4-8-5-3-6-14-9(7-8)10(11,12)13/h3,5-7H,2,4H2,1H3
InChIKeyXIWTWVKQNPAZND-UHFFFAOYSA-N
MW204.19 g/mol
LogP3.70
Rot. Bonds2

About 4-propyl-2-(trifluoromethyl)oxepine

4-propyl-2-(trifluoromethyl)oxepine (PubChem CID 135172323) has the molecular formula C10H11F3O and a molecular weight of 204.19 g/mol. Its IUPAC name is 4-propyl-2-(trifluoromethyl)oxepine.

Molecular Properties

Compound Name4-propyl-2-(trifluoromethyl)oxepine
PubChem CID135172323
Molecular FormulaC10H11F3O
Molecular Weight204.19 g/mol
Exact Mass204.08
IUPAC Name4-propyl-2-(trifluoromethyl)oxepine
SMILESCCCC1=CC=COC(C(F)(F)F)=C1
InChIInChI=1S/C10H11F3O/c1-2-4-8-5-3-6-14-9(7-8)10(11,12)13/h3,5-7H,2,4H2,1H3
InChIKeyXIWTWVKQNPAZND-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(trifluoromethyl)oxepine?
The IUPAC name of 4-propyl-2-(trifluoromethyl)oxepine (CID 135172323) is 4-propyl-2-(trifluoromethyl)oxepine.
What is the SMILES notation for 4-propyl-2-(trifluoromethyl)oxepine?
The canonical SMILES for 4-propyl-2-(trifluoromethyl)oxepine is CCCC1=CC=COC(C(F)(F)F)=C1.
What is the InChIKey of 4-propyl-2-(trifluoromethyl)oxepine?
The InChIKey is XIWTWVKQNPAZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O/c1-2-4-8-5-3-6-14-9(7-8)10(11,12)13/h3,5-7H,2,4H2,1H3.
What are the key properties of 4-propyl-2-(trifluoromethyl)oxepine?
4-propyl-2-(trifluoromethyl)oxepine has a molecular weight of 204.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(trifluoromethyl)oxepine is sourced from PubChem (CID 135172323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).