1-phenylpropan-2-yl 2,2,2-trifluoroacetate

C11H11F3O2 — CID 14535374

IUPAC1-phenylpropan-2-yl 2,2,2-trifluoroacetate
SMILESCC(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(16-10(15)11(12,13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOSUKYJJPGWVGML-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.72
Rot. Bonds3

About 1-phenylpropan-2-yl 2,2,2-trifluoroacetate

1-phenylpropan-2-yl 2,2,2-trifluoroacetate (PubChem CID 14535374) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-phenylpropan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-phenylpropan-2-yl 2,2,2-trifluoroacetate
PubChem CID14535374
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name1-phenylpropan-2-yl 2,2,2-trifluoroacetate
SMILESCC(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-8(16-10(15)11(12,13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOSUKYJJPGWVGML-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
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
1-Phenylethyl propionate
CID 8432
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
2-Phenylethyl formate
CID 7711

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1-phenylpropan-2-yl 2,2,2-trifluoroacetate (CID 14535374) is 1-phenylpropan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-phenylpropan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-phenylpropan-2-yl 2,2,2-trifluoroacetate is CC(Cc1ccccc1)OC(=O)C(F)(F)F.
What is the InChIKey of 1-phenylpropan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is OSUKYJJPGWVGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-8(16-10(15)11(12,13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-phenylpropan-2-yl 2,2,2-trifluoroacetate?
1-phenylpropan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 232.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14535374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).