2-phenylethyl 3,3,3-trifluoropropanoate

C11H11F3O2 — CID 42644045

IUPAC2-phenylethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C11H11F3O2/c12-11(13,14)8-10(15)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyOKTOJEVIFGLTLJ-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.72
Rot. Bonds4

About 2-phenylethyl 3,3,3-trifluoropropanoate

2-phenylethyl 3,3,3-trifluoropropanoate (PubChem CID 42644045) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-phenylethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2-phenylethyl 3,3,3-trifluoropropanoate
PubChem CID42644045
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name2-phenylethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C11H11F3O2/c12-11(13,14)8-10(15)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyOKTOJEVIFGLTLJ-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Phenethyl isobutyrate
CID 7655

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3,3,3-trifluoropropanoate?
The IUPAC name of 2-phenylethyl 3,3,3-trifluoropropanoate (CID 42644045) is 2-phenylethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 2-phenylethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 2-phenylethyl 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3,3,3-trifluoropropanoate?
The InChIKey is OKTOJEVIFGLTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c12-11(13,14)8-10(15)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-phenylethyl 3,3,3-trifluoropropanoate?
2-phenylethyl 3,3,3-trifluoropropanoate has a molecular weight of 232.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 42644045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).