1,1-diethoxy-6,6,6-trifluorohexan-2-one

C10H17F3O3 — CID 115515971

IUPAC1,1-diethoxy-6,6,6-trifluorohexan-2-one
SMILESCCOC(OCC)C(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-3-15-9(16-4-2)8(14)6-5-7-10(11,12)13/h9H,3-7H2,1-2H3
InChIKeyKGVPRRSQEFXYEB-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.69
Rot. Bonds8

About 1,1-diethoxy-6,6,6-trifluorohexan-2-one

1,1-diethoxy-6,6,6-trifluorohexan-2-one (PubChem CID 115515971) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1,1-diethoxy-6,6,6-trifluorohexan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-6,6,6-trifluorohexan-2-one
PubChem CID115515971
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name1,1-diethoxy-6,6,6-trifluorohexan-2-one
SMILESCCOC(OCC)C(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-3-15-9(16-4-2)8(14)6-5-7-10(11,12)13/h9H,3-7H2,1-2H3
InChIKeyKGVPRRSQEFXYEB-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethoxyhexan-2-one
CID 242022
1,1-Diethoxyhexan-2-one
CID 14002870
(2S)-2-(1-ethoxyethoxy)heptan-3-one
CID 14241773
1,1-Diethoxy-5,5,5-trifluoropentan-2-one
CID 79495066
1,1-Diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 86096159
6,6,6-Trifluoro-1,1-dimethoxyhexan-2-one
CID 115515969
5,5-Difluoro-1,1-dimethoxyhexane-2,4-dione
CID 165740781
2-(1-Ethoxyethoxy)heptan-3-one
CID 14241772
2-[(1S)-1-ethoxyethoxy]heptan-3-one
CID 88446015
1,1-Diethoxyhexane-2,3-dione
CID 139993973
1,1-Diethoxyhexane-2,4-dione
CID 141499696
1-(Methoxymethoxy)hexan-2-one
CID 10866630

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-6,6,6-trifluorohexan-2-one?
The IUPAC name of 1,1-diethoxy-6,6,6-trifluorohexan-2-one (CID 115515971) is 1,1-diethoxy-6,6,6-trifluorohexan-2-one.
What is the SMILES notation for 1,1-diethoxy-6,6,6-trifluorohexan-2-one?
The canonical SMILES for 1,1-diethoxy-6,6,6-trifluorohexan-2-one is CCOC(OCC)C(=O)CCCC(F)(F)F.
What is the InChIKey of 1,1-diethoxy-6,6,6-trifluorohexan-2-one?
The InChIKey is KGVPRRSQEFXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3/c1-3-15-9(16-4-2)8(14)6-5-7-10(11,12)13/h9H,3-7H2,1-2H3.
What are the key properties of 1,1-diethoxy-6,6,6-trifluorohexan-2-one?
1,1-diethoxy-6,6,6-trifluorohexan-2-one has a molecular weight of 242.24 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-6,6,6-trifluorohexan-2-one is sourced from PubChem (CID 115515971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).