ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate

C13H17FO2 — CID 70640795

IUPACethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-16-13(15)10(3)7-11-6-5-9(2)12(14)8-11/h5-6,8,10H,4,7H2,1-3H3
InChIKeyYAHAWXAYERXXJM-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.88
Rot. Bonds4

About ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate

ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate (PubChem CID 70640795) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
PubChem CID70640795
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Nameethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-16-13(15)10(3)7-11-6-5-9(2)12(14)8-11/h5-6,8,10H,4,7H2,1-3H3
InChIKeyYAHAWXAYERXXJM-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
3-(3-fluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 107129475
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate (CID 70640795) is ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate is CCOC(=O)C(C)Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate?
The InChIKey is YAHAWXAYERXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-16-13(15)10(3)7-11-6-5-9(2)12(14)8-11/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate?
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate has a molecular weight of 224.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 70640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).