2,2,2-trifluoroethyl 3-cyclohexylpropanoate

C11H17F3O2 — CID 91692602

IUPAC2,2,2-trifluoroethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)F
InChIInChI=1S/C11H17F3O2/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeySQBZGJUZAFJGRN-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.45
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-cyclohexylpropanoate

2,2,2-trifluoroethyl 3-cyclohexylpropanoate (PubChem CID 91692602) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-cyclohexylpropanoate
PubChem CID91692602
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2,2,2-trifluoroethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)F
InChIInChI=1S/C11H17F3O2/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeySQBZGJUZAFJGRN-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-cyclohexylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-cyclohexylpropanoate (CID 91692602) is 2,2,2-trifluoroethyl 3-cyclohexylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-cyclohexylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-cyclohexylpropanoate?
The InChIKey is SQBZGJUZAFJGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c12-11(13,14)8-16-10(15)7-6-9-4-2-1-3-5-9/h9H,1-8H2.
What are the key properties of 2,2,2-trifluoroethyl 3-cyclohexylpropanoate?
2,2,2-trifluoroethyl 3-cyclohexylpropanoate has a molecular weight of 238.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-cyclohexylpropanoate is sourced from PubChem (CID 91692602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).