methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate

C11H13F5O4 — CID 91697669

IUPACmethyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5O4/c1-19-8(17)6-2-4-7(5-3-6)20-9(18)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3
InChIKeyIWZYRQOEAXJKJO-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.46
Rot. Bonds3

About methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate

methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate (PubChem CID 91697669) has the molecular formula C11H13F5O4 and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate
PubChem CID91697669
Molecular FormulaC11H13F5O4
Molecular Weight304.21 g/mol
Exact Mass304.07
IUPAC Namemethyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5O4/c1-19-8(17)6-2-4-7(5-3-6)20-9(18)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3
InChIKeyIWZYRQOEAXJKJO-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate (CID 91697669) is methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is IWZYRQOEAXJKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O4/c1-19-8(17)6-2-4-7(5-3-6)20-9(18)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate?
methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 304.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 91697669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).