ethyl 3-(3-fluoro-4-methylanilino)propanoate

C12H16FNO2 — CID 43174207

IUPACethyl 3-(3-fluoro-4-methylanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)6-7-14-10-5-4-9(2)11(13)8-10/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyZIMCACSXTDVYFM-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-(3-fluoro-4-methylanilino)propanoate

ethyl 3-(3-fluoro-4-methylanilino)propanoate (PubChem CID 43174207) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-4-methylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-4-methylanilino)propanoate
PubChem CID43174207
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 3-(3-fluoro-4-methylanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)6-7-14-10-5-4-9(2)11(13)8-10/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyZIMCACSXTDVYFM-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-4-methylanilino)propanoate?
The IUPAC name of ethyl 3-(3-fluoro-4-methylanilino)propanoate (CID 43174207) is ethyl 3-(3-fluoro-4-methylanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-4-methylanilino)propanoate?
The canonical SMILES for ethyl 3-(3-fluoro-4-methylanilino)propanoate is CCOC(=O)CCNc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-(3-fluoro-4-methylanilino)propanoate?
The InChIKey is ZIMCACSXTDVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-16-12(15)6-7-14-10-5-4-9(2)11(13)8-10/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(3-fluoro-4-methylanilino)propanoate?
ethyl 3-(3-fluoro-4-methylanilino)propanoate has a molecular weight of 225.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-4-methylanilino)propanoate is sourced from PubChem (CID 43174207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).