5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one

C9H15F3O2 — CID 103447033

IUPAC5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
SMILESCCC(O)(CC)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-8(14,4-2)7(13)5-6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyBMCRUZAUAVATBH-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.45
Rot. Bonds5

About 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one

5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one (PubChem CID 103447033) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one.

Molecular Properties

Compound Name5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
PubChem CID103447033
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
SMILESCCC(O)(CC)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-8(14,4-2)7(13)5-6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyBMCRUZAUAVATBH-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Hydroxy-3-methylheptan-4-one
CID 88776850
1,1,1-Trifluoro-2-hydroxy-2-methylheptan-3-one
CID 88425385
1,1,1-Trifluoro-2-hydroxy-2-methylhexan-3-one
CID 88425991
4-(Fluoromethyl)-4-hydroxy-2-methylhexan-3-one
CID 117828006
1,1,1-Trifluoro-2-hydroxy-2,4-dimethylhexan-3-one
CID 130457311
1-Fluoro-2-(fluoromethyl)-2-hydroxy-4-methylhexan-3-one
CID 130457382
2,2,2-Trifluoro-1-(1-hydroxycyclopentyl)ethanone
CID 131453822
1,1,5,5,6,7,7,7-Octafluoro-2-hydroxy-2-methylheptan-3-one
CID 139700115
3-Cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one
CID 166085011
(3R)-3-hydroxy-4-methyl-3-(trifluoromethyl)hexan-2-one
CID 166085083
(3R)-3-hydroxy-3-(trifluoromethyl)hexan-2-one
CID 166085309
Methylalpha-hydroxyisopropyl ketone
CID 86225650

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one?
The IUPAC name of 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one (CID 103447033) is 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one.
What is the SMILES notation for 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one?
The canonical SMILES for 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one is CCC(O)(CC)C(=O)CCC(F)(F)F.
What is the InChIKey of 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one?
The InChIKey is BMCRUZAUAVATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-8(14,4-2)7(13)5-6-9(10,11)12/h14H,3-6H2,1-2H3.
What are the key properties of 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one?
5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one is sourced from PubChem (CID 103447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).