oxan-2-yl 2-(trifluoromethyl)prop-2-enoate

C9H11F3O3 — CID 59202568

IUPACoxan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-6(9(10,11)12)8(13)15-7-4-2-3-5-14-7/h7H,1-5H2
InChIKeyFOZAFEQQSKRSDT-UHFFFAOYSA-N
MW224.18 g/mol
LogP2.17
Rot. Bonds2

About oxan-2-yl 2-(trifluoromethyl)prop-2-enoate

oxan-2-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59202568) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is oxan-2-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameoxan-2-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID59202568
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Nameoxan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-6(9(10,11)12)8(13)15-7-4-2-3-5-14-7/h7H,1-5H2
InChIKeyFOZAFEQQSKRSDT-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of oxan-2-yl 2-(trifluoromethyl)prop-2-enoate (CID 59202568) is oxan-2-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for oxan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for oxan-2-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CCCCO1)C(F)(F)F.
What is the InChIKey of oxan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is FOZAFEQQSKRSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-6(9(10,11)12)8(13)15-7-4-2-3-5-14-7/h7H,1-5H2.
What are the key properties of oxan-2-yl 2-(trifluoromethyl)prop-2-enoate?
oxan-2-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 224.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59202568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).