4-(trifluoromethyl)oxan-2-one

C6H7F3O2 — CID 83816030

IUPAC4-(trifluoromethyl)oxan-2-one
SMILESO=C1CC(C(F)(F)F)CCO1
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-1-2-11-5(10)3-4/h4H,1-3H2
InChIKeyUXRHRXWRKXOUQU-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.50
Rot. Bonds

About 4-(trifluoromethyl)oxan-2-one

4-(trifluoromethyl)oxan-2-one (PubChem CID 83816030) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 4-(trifluoromethyl)oxan-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)oxan-2-one
PubChem CID83816030
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name4-(trifluoromethyl)oxan-2-one
SMILESO=C1CC(C(F)(F)F)CCO1
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-1-2-11-5(10)3-4/h4H,1-3H2
InChIKeyUXRHRXWRKXOUQU-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)oxan-2-one?
The IUPAC name of 4-(trifluoromethyl)oxan-2-one (CID 83816030) is 4-(trifluoromethyl)oxan-2-one.
What is the SMILES notation for 4-(trifluoromethyl)oxan-2-one?
The canonical SMILES for 4-(trifluoromethyl)oxan-2-one is O=C1CC(C(F)(F)F)CCO1.
What is the InChIKey of 4-(trifluoromethyl)oxan-2-one?
The InChIKey is UXRHRXWRKXOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c7-6(8,9)4-1-2-11-5(10)3-4/h4H,1-3H2.
What are the key properties of 4-(trifluoromethyl)oxan-2-one?
4-(trifluoromethyl)oxan-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)oxan-2-one is sourced from PubChem (CID 83816030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).