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

C9H13F3O2 — CID 62620443

IUPAC4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one
SMILESO=C(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7H,1-6H2
InChIKeyZSZQQOOXGNUMBS-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.32
Rot. Bonds3

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

4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one (PubChem CID 62620443) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one
PubChem CID62620443
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one
SMILESO=C(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7H,1-6H2
InChIKeyZSZQQOOXGNUMBS-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.32
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-(oxan-4-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one (CID 62620443) is 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one is O=C(CC1CCOCC1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one?
The InChIKey is ZSZQQOOXGNUMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7H,1-6H2.
What are the key properties of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one?
4,4,4-trifluoro-1-(oxan-4-yl)butan-2-one has a molecular weight of 210.19 g/mol, XLogP of 2.32, 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-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 62620443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).