5-ethyl-5-(trifluoromethyl)heptane-2,4-dione

C10H15F3O2 — CID 158196013

IUPAC5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
SMILESCCC(CC)(C(=O)CC(C)=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-9(5-2,10(11,12)13)8(15)6-7(3)14/h4-6H2,1-3H3
InChIKeyNTGCROWKDJRFPR-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.90
Rot. Bonds5

About 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione

5-ethyl-5-(trifluoromethyl)heptane-2,4-dione (PubChem CID 158196013) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
PubChem CID158196013
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
SMILESCCC(CC)(C(=O)CC(C)=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-9(5-2,10(11,12)13)8(15)6-7(3)14/h4-6H2,1-3H3
InChIKeyNTGCROWKDJRFPR-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 158271114
CID 158271114
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
6-fluoro-5,5-dimethylhexane-2,4-dione
CID 151716617
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371
Lithium pentane-2,4-dione
CID 86735745
4-fluoro-4-methylhexan-2-one
CID 126626777
3,3-difluorohexan-2-one;ethane
CID 144710349
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione?
The IUPAC name of 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione (CID 158196013) is 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione.
What is the SMILES notation for 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione?
The canonical SMILES for 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione is CCC(CC)(C(=O)CC(C)=O)C(F)(F)F.
What is the InChIKey of 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione?
The InChIKey is NTGCROWKDJRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-9(5-2,10(11,12)13)8(15)6-7(3)14/h4-6H2,1-3H3.
What are the key properties of 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione?
5-ethyl-5-(trifluoromethyl)heptane-2,4-dione has a molecular weight of 224.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(trifluoromethyl)heptane-2,4-dione is sourced from PubChem (CID 158196013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).