1,1,1-trifluoro-2-hydroxyoctan-4-one

C8H13F3O2 — CID 19931527

IUPAC1,1,1-trifluoro-2-hydroxyoctan-4-one
SMILESCCCCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h7,13H,2-5H2,1H3
InChIKeyYQYSGJWEJRNSPC-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.06
Rot. Bonds5

About 1,1,1-trifluoro-2-hydroxyoctan-4-one

1,1,1-trifluoro-2-hydroxyoctan-4-one (PubChem CID 19931527) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-hydroxyoctan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-hydroxyoctan-4-one
PubChem CID19931527
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name1,1,1-trifluoro-2-hydroxyoctan-4-one
SMILESCCCCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h7,13H,2-5H2,1H3
InChIKeyYQYSGJWEJRNSPC-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-hydroxyoctan-4-one?
The IUPAC name of 1,1,1-trifluoro-2-hydroxyoctan-4-one (CID 19931527) is 1,1,1-trifluoro-2-hydroxyoctan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-hydroxyoctan-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-hydroxyoctan-4-one is CCCCC(=O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-hydroxyoctan-4-one?
The InChIKey is YQYSGJWEJRNSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h7,13H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-hydroxyoctan-4-one?
1,1,1-trifluoro-2-hydroxyoctan-4-one has a molecular weight of 198.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-hydroxyoctan-4-one is sourced from PubChem (CID 19931527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).