1,1,1-trifluorooctan-4-one

C8H13F3O — CID 79404361

IUPAC1,1,1-trifluorooctan-4-one
SMILESCCCCC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2-6H2,1H3
InChIKeyVDWGDAPBQODUAB-UHFFFAOYSA-N
MW182.18 g/mol
LogP3.09
Rot. Bonds5

About 1,1,1-trifluorooctan-4-one

1,1,1-trifluorooctan-4-one (PubChem CID 79404361) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-4-one.

Molecular Properties

Compound Name1,1,1-trifluorooctan-4-one
PubChem CID79404361
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1,1,1-trifluorooctan-4-one
SMILESCCCCC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2-6H2,1H3
InChIKeyVDWGDAPBQODUAB-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6-ethyl-1,1,1-trifluorodecan-4-one
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1,1,1-trifluoro-4-methylideneoctane
CID 146018304
1-(diethylamino)-6,6,6-trifluorohexan-3-one
CID 79077397
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
tridecane-4,9-dione
CID 166698782
dodecan-5-one
CID 29771
methanol;octan-4-one
CID 174820687
1,1,1-trifluorotridecan-3-one
CID 14914275
1,1,1-trifluoroundecan-3-one
CID 62620056

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-4-one?
The IUPAC name of 1,1,1-trifluorooctan-4-one (CID 79404361) is 1,1,1-trifluorooctan-4-one.
What is the SMILES notation for 1,1,1-trifluorooctan-4-one?
The canonical SMILES for 1,1,1-trifluorooctan-4-one is CCCCC(=O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-4-one?
The InChIKey is VDWGDAPBQODUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2-6H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-4-one?
1,1,1-trifluorooctan-4-one has a molecular weight of 182.18 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-4-one is sourced from PubChem (CID 79404361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).