ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate

C13H15F3O2 — CID 135070959

IUPACethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-3-18-12(17)11(13(14,15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyLKDXTCMRZSXRKH-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.28
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate

ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate (PubChem CID 135070959) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate
PubChem CID135070959
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Nameethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-3-18-12(17)11(13(14,15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyLKDXTCMRZSXRKH-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate (CID 135070959) is ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate is CCOC(=O)C(Cc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate?
The InChIKey is LKDXTCMRZSXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-18-12(17)11(13(14,15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate?
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate has a molecular weight of 260.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate is sourced from PubChem (CID 135070959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).