8-(2,2,2-trifluoroethoxy)octan-2-one

C10H17F3O2 — CID 23560344

IUPAC8-(2,2,2-trifluoroethoxy)octan-2-one
SMILESCC(=O)CCCCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2-8H2,1H3
InChIKeyRQDFBSVEOSQTFU-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.10
Rot. Bonds8

About 8-(2,2,2-trifluoroethoxy)octan-2-one

8-(2,2,2-trifluoroethoxy)octan-2-one (PubChem CID 23560344) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethoxy)octan-2-one.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethoxy)octan-2-one
PubChem CID23560344
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name8-(2,2,2-trifluoroethoxy)octan-2-one
SMILESCC(=O)CCCCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2-8H2,1H3
InChIKeyRQDFBSVEOSQTFU-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.10
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

2,2,2-Trifluoroethyl laurate
CID 4149209
Dodecanoic acid, 2,2-difluoro-, ethyl ester
CID 11380059
Ethyl 2,2-difluorononanoate
CID 10082274
Ethyl 2,2-difluorooctanoate
CID 10262458
Nonanoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 53956006
Decanoic acid, 9-fluoro-, 2-fluoroethyl ester
CID 3033283
2,2-Difluoro-nonanoic acid isopropyl ester
CID 9991717
2,2-Difluoro-7-oxo-octanoic acid ethyl ester
CID 10443523
Ethyl 2,2-difluorotetradecanoate
CID 537259
Decanoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 540907
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl octanoate
CID 541292
Ethyl 4,4-difluoro-9-oxodecanoate
CID 10332335

Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethoxy)octan-2-one?
The IUPAC name of 8-(2,2,2-trifluoroethoxy)octan-2-one (CID 23560344) is 8-(2,2,2-trifluoroethoxy)octan-2-one.
What is the SMILES notation for 8-(2,2,2-trifluoroethoxy)octan-2-one?
The canonical SMILES for 8-(2,2,2-trifluoroethoxy)octan-2-one is CC(=O)CCCCCCOCC(F)(F)F.
What is the InChIKey of 8-(2,2,2-trifluoroethoxy)octan-2-one?
The InChIKey is RQDFBSVEOSQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2-8H2,1H3.
What are the key properties of 8-(2,2,2-trifluoroethoxy)octan-2-one?
8-(2,2,2-trifluoroethoxy)octan-2-one has a molecular weight of 226.24 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethoxy)octan-2-one is sourced from PubChem (CID 23560344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).