1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H21F3O2 — CID 103146799

IUPAC1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCC1CCCCC1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-2-10-5-3-4-6-11(10)12(17)7-8-18-9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyXLISKLSWYMOYFT-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.74
Rot. Bonds6

About 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146799) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146799
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCC1CCCCC1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-2-10-5-3-4-6-11(10)12(17)7-8-18-9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyXLISKLSWYMOYFT-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.74
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

3-cyclopentyl-1-(2-ethylcyclohexyl)propan-1-one
CID 114973791
7-amino-1-(2-ethylcyclohexyl)heptan-1-one
CID 116551389
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146906
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
N-[(2-bromocyclopentyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212531
1-(2-ethylcyclohexyl)-2-(2-fluorophenyl)ethanone
CID 63862356
N-[4-(ethylamino)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103206325
N-(4-aminocyclohexyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209610
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 54962222
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146799) is 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CCC1CCCCC1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is XLISKLSWYMOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-2-10-5-3-4-6-11(10)12(17)7-8-18-9-13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 266.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).