6-methylidene-4-(trifluoromethyl)oxan-2-one

C7H7F3O2 — CID 165100385

IUPAC6-methylidene-4-(trifluoromethyl)oxan-2-one
SMILESC=C1CC(C(F)(F)F)CC(=O)O1
InChIInChI=1S/C7H7F3O2/c1-4-2-5(7(8,9)10)3-6(11)12-4/h5H,1-3H2
InChIKeySJGAPNFSFDGVIP-UHFFFAOYSA-N
MW180.12 g/mol
LogP2.02
Rot. Bonds

About 6-methylidene-4-(trifluoromethyl)oxan-2-one

6-methylidene-4-(trifluoromethyl)oxan-2-one (PubChem CID 165100385) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 6-methylidene-4-(trifluoromethyl)oxan-2-one.

Molecular Properties

Compound Name6-methylidene-4-(trifluoromethyl)oxan-2-one
PubChem CID165100385
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name6-methylidene-4-(trifluoromethyl)oxan-2-one
SMILESC=C1CC(C(F)(F)F)CC(=O)O1
InChIInChI=1S/C7H7F3O2/c1-4-2-5(7(8,9)10)3-6(11)12-4/h5H,1-3H2
InChIKeySJGAPNFSFDGVIP-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4-(trifluoromethyl)oxan-2-one?
The IUPAC name of 6-methylidene-4-(trifluoromethyl)oxan-2-one (CID 165100385) is 6-methylidene-4-(trifluoromethyl)oxan-2-one.
What is the SMILES notation for 6-methylidene-4-(trifluoromethyl)oxan-2-one?
The canonical SMILES for 6-methylidene-4-(trifluoromethyl)oxan-2-one is C=C1CC(C(F)(F)F)CC(=O)O1.
What is the InChIKey of 6-methylidene-4-(trifluoromethyl)oxan-2-one?
The InChIKey is SJGAPNFSFDGVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-4-2-5(7(8,9)10)3-6(11)12-4/h5H,1-3H2.
What are the key properties of 6-methylidene-4-(trifluoromethyl)oxan-2-one?
6-methylidene-4-(trifluoromethyl)oxan-2-one has a molecular weight of 180.12 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4-(trifluoromethyl)oxan-2-one is sourced from PubChem (CID 165100385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).