2-phenylethyl 2-(trifluoromethyl)prop-2-enoate

C12H11F3O2 — CID 11265033

IUPAC2-phenylethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyBQQVKHGUIVEXDQ-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.89
Rot. Bonds4

About 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate

2-phenylethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 11265033) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID11265033
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name2-phenylethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyBQQVKHGUIVEXDQ-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate (CID 11265033) is 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BQQVKHGUIVEXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2.
What are the key properties of 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate?
2-phenylethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 244.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 11265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).