cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate

C9H11F3O2 — CID 91697578

IUPACcyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyYMHVKVVTHLIXAR-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.45
Rot. Bonds2

About cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate

cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate (PubChem CID 91697578) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate
PubChem CID91697578
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namecyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyYMHVKVVTHLIXAR-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 cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate (CID 91697578) is cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate is O=C(OCC1CC=CCC1)C(F)(F)F.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate?
The InChIKey is YMHVKVVTHLIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-2,7H,3-6H2.
What are the key properties of cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate?
cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate 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 cyclohex-3-en-1-ylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91697578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).