4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one

C8H11F3O2 — CID 65331128

IUPAC4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCO1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h7H,1-5H2
InChIKeyFBCDHOYRXHBBOW-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.08
Rot. Bonds3

About 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one

4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one (PubChem CID 65331128) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one
PubChem CID65331128
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCO1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h7H,1-5H2
InChIKeyFBCDHOYRXHBBOW-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one (CID 65331128) is 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one is O=C(CCC(F)(F)F)C1CCCO1.
What is the InChIKey of 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one?
The InChIKey is FBCDHOYRXHBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-8(10,11)4-3-6(12)7-2-1-5-13-7/h7H,1-5H2.
What are the key properties of 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one?
4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one has a molecular weight of 196.17 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 65331128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).