1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate

C12H17F3O4 — CID 139665474

IUPAC1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)CC1CCCCC1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-8(19-11(17)12(13,14)15)18-10(16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyMRUGPQOMJNHTMM-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.95
Rot. Bonds4

About 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate

1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate (PubChem CID 139665474) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate
PubChem CID139665474
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)CC1CCCCC1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-8(19-11(17)12(13,14)15)18-10(16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyMRUGPQOMJNHTMM-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Ethyl 2,2-difluorocyclohexane-1-carboxylate
CID 50998426
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 2-cyclohexylacetate
CID 536774
Ethyl 3-cyclohexyl-2,2-difluoropropanoate
CID 10900130
Ethyl Cyclohexyl-difluoroacetate
CID 14437988
Methyl 3-cyclohexyl-3,3-difluoropropanoate
CID 13551209
Ethyl 4-ethyl-2,2-difluorooctanoate
CID 11085779
3-Cyclohexylpropionic Acid, 2,2,2 trifluoroethyl ester
CID 91692602
3-Cyclohexylpropionic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91692603
1-(2-Cyclohexylethoxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 57806669
5,5-Difluorohexyl cyclohexanecarboxylate
CID 58568282
4,4,5,5-Tetrafluorohexyl cyclohexanecarboxylate
CID 58568343

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate (CID 139665474) is 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate is CC(OC(=O)CC1CCCCC1)OC(=O)C(F)(F)F.
What is the InChIKey of 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate?
The InChIKey is MRUGPQOMJNHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-8(19-11(17)12(13,14)15)18-10(16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate?
1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate has a molecular weight of 282.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylacetyl)oxyethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 139665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).