3-phenylpropyl 2,2,2-trifluoroacetate

C11H11F3O2 — CID 561629

IUPAC3-phenylpropyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyNEKCJNCVAWRBOJ-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.72
Rot. Bonds4

About 3-phenylpropyl 2,2,2-trifluoroacetate

3-phenylpropyl 2,2,2-trifluoroacetate (PubChem CID 561629) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-phenylpropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-phenylpropyl 2,2,2-trifluoroacetate
PubChem CID561629
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-phenylpropyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyNEKCJNCVAWRBOJ-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-phenylpropyl 2,2,2-trifluoroacetate (CID 561629) is 3-phenylpropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-phenylpropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-phenylpropyl 2,2,2-trifluoroacetate is O=C(OCCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenylpropyl 2,2,2-trifluoroacetate?
The InChIKey is NEKCJNCVAWRBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c12-11(13,14)10(15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenylpropyl 2,2,2-trifluoroacetate?
3-phenylpropyl 2,2,2-trifluoroacetate 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 3-phenylpropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 561629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).