4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one

C9H15F3O2 — CID 103214031

IUPAC4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
SMILESCCC(C)CC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyOPTSDSQVONAIOG-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.57
Rot. Bonds6

About 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one

4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one (PubChem CID 103214031) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
PubChem CID103214031
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
SMILESCCC(C)CC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyOPTSDSQVONAIOG-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate
CID 71762391
5-Fluoro-2,4,6-trimethyloxan-3-one
CID 59938446
1-(1,1,2,2,3,3-Hexafluoropropoxy)-5-methylhexan-2-one
CID 88370719
1-(1,1,2,2,3,3-Hexafluoropropoxy)-5-methylhexan-2-one;hydrochloride
CID 88370722
1-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-2-methylpropan-1-one
CID 89692496
1-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]ethanone
CID 89694570
1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]ethanone
CID 117815866
1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]-2-methylpropan-1-one
CID 117827885
1-Ethoxy-1,1-difluoro-3-methylpentan-2-one
CID 123251590
1-[1,1,1,2,4,5,5,5-Octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one
CID 123772947
2-(2,2-Difluoroethoxy)-2,4-dimethylhexan-3-one
CID 130457040
2-(2-Fluoroethoxy)-2,4-dimethylheptan-3-one
CID 130457075

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one (CID 103214031) is 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one is CCC(C)CC(=O)COCC(F)(F)F.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The InChIKey is OPTSDSQVONAIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one has a molecular weight of 212.21 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one is sourced from PubChem (CID 103214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).