2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate

C9H11F3O2 — CID 72998708

IUPAC2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyFWRKUOVBXXYWPW-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.45
Rot. Bonds2

About 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate

2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate (PubChem CID 72998708) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate
PubChem CID72998708
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyFWRKUOVBXXYWPW-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate (CID 72998708) is 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate is O=C(OCC(F)(F)F)C1CC=CCC1.
What is the InChIKey of 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate?
The InChIKey is FWRKUOVBXXYWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-2,7H,3-6H2.
What are the key properties of 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate?
2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate has a molecular weight of 208.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 72998708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).