methyl 4,4,4-trifluoro-3-phenylbutanoate

C11H11F3O2 — CID 68730200

IUPACmethyl 4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10(15)7-9(11(12,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyJCLIATVLPBAOLS-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.90
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-phenylbutanoate

methyl 4,4,4-trifluoro-3-phenylbutanoate (PubChem CID 68730200) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-phenylbutanoate
PubChem CID68730200
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Namemethyl 4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10(15)7-9(11(12,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyJCLIATVLPBAOLS-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-phenylbutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-phenylbutanoate (CID 68730200) is methyl 4,4,4-trifluoro-3-phenylbutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-phenylbutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-phenylbutanoate is COC(=O)CC(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-phenylbutanoate?
The InChIKey is JCLIATVLPBAOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-16-10(15)7-9(11(12,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-phenylbutanoate?
methyl 4,4,4-trifluoro-3-phenylbutanoate has a molecular weight of 232.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-phenylbutanoate is sourced from PubChem (CID 68730200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).