ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate

C14H19FO2 — CID 79690318

IUPACethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(C)cc(F)c1)C(C)C
InChIInChI=1S/C14H19FO2/c1-5-17-14(16)13(9(2)3)11-6-10(4)7-12(15)8-11/h6-9,13H,5H2,1-4H3
InChIKeyHKNHYCIJBIJFHU-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate

ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate (PubChem CID 79690318) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
PubChem CID79690318
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Nameethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(C)cc(F)c1)C(C)C
InChIInChI=1S/C14H19FO2/c1-5-17-14(16)13(9(2)3)11-6-10(4)7-12(15)8-11/h6-9,13H,5H2,1-4H3
InChIKeyHKNHYCIJBIJFHU-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
2-ethoxy-1-(3-fluoro-5-methylphenyl)propan-1-ol
CID 79704820
CID 153401119
CID 153401119
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
3-amino-3-(3-fluoro-5-methylphenyl)propanamide
CID 55255925
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
1-(3-fluoro-5-methylphenyl)propan-1-amine
CID 55282781
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate (CID 79690318) is ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate is CCOC(=O)C(c1cc(C)cc(F)c1)C(C)C.
What is the InChIKey of ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate?
The InChIKey is HKNHYCIJBIJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-5-17-14(16)13(9(2)3)11-6-10(4)7-12(15)8-11/h6-9,13H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate?
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate has a molecular weight of 238.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate is sourced from PubChem (CID 79690318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).