1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one

C11H17F3O2 — CID 79954069

IUPAC1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one
SMILESO=C(CCCC1CCCO1)CCC(F)(F)F
InChIInChI=1S/C11H17F3O2/c12-11(13,14)7-6-9(15)3-1-4-10-5-2-8-16-10/h10H,1-8H2
InChIKeyTWVGHTHBXHNEFT-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.25
Rot. Bonds6

About 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one

1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one (PubChem CID 79954069) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one
PubChem CID79954069
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one
SMILESO=C(CCCC1CCCO1)CCC(F)(F)F
InChIInChI=1S/C11H17F3O2/c12-11(13,14)7-6-9(15)3-1-4-10-5-2-8-16-10/h10H,1-8H2
InChIKeyTWVGHTHBXHNEFT-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one?
The IUPAC name of 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one (CID 79954069) is 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one is O=C(CCCC1CCCO1)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one?
The InChIKey is TWVGHTHBXHNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c12-11(13,14)7-6-9(15)3-1-4-10-5-2-8-16-10/h10H,1-8H2.
What are the key properties of 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one?
1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one has a molecular weight of 238.25 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-(oxolan-2-yl)heptan-4-one is sourced from PubChem (CID 79954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).