1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one

C13H21F3O2 — CID 114191929

IUPAC1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
SMILESO=C(CCCCC1CCOCC1)CCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c14-13(15,16)8-5-12(17)4-2-1-3-11-6-9-18-10-7-11/h11H,1-10H2
InChIKeyKWRDXMASXKQBPQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.88
Rot. Bonds7

About 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one

1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one (PubChem CID 114191929) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
PubChem CID114191929
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
SMILESO=C(CCCCC1CCOCC1)CCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c14-13(15,16)8-5-12(17)4-2-1-3-11-6-9-18-10-7-11/h11H,1-10H2
InChIKeyKWRDXMASXKQBPQ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(oxan-4-yl)dodecan-5-one
CID 114192976
1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
CID 114193017
7-amino-1-(oxan-4-yl)decan-5-one
CID 114193631
1-(oxan-4-yl)hexan-3-one
CID 62385519
1,1,1-trifluorotetradecan-4-one
CID 79954066
5-(oxolan-3-yl)pentanoic acid
CID 142409072
1,1,1-trifluorooctan-4-one
CID 79404361
1-cyclopropyltritriacontan-16-one
CID 175774225
9-amino-1,1,1-trifluorononan-5-one
CID 116572046
5-oxo-8-(oxolan-3-yl)octanal
CID 142212118
5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
methyl 2,2-difluoro-3-(oxan-4-yl)propanoate
CID 105461465

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one?
The IUPAC name of 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one (CID 114191929) is 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one?
The canonical SMILES for 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one is O=C(CCCCC1CCOCC1)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one?
The InChIKey is KWRDXMASXKQBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c14-13(15,16)8-5-12(17)4-2-1-3-11-6-9-18-10-7-11/h11H,1-10H2.
What are the key properties of 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one?
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one has a molecular weight of 266.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one is sourced from PubChem (CID 114191929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).