ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate

C16H18FNO2S — CID 62121692

IUPACethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1ccc(F)c(C)c1
InChIInChI=1S/C16H18FNO2S/c1-3-20-16(19)15(18-10-13-5-4-8-21-13)12-6-7-14(17)11(2)9-12/h4-9,15,18H,3,10H2,1-2H3
InChIKeyISLFKCASWGYKKO-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate

ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 62121692) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID62121692
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1ccc(F)c(C)c1
InChIInChI=1S/C16H18FNO2S/c1-3-20-16(19)15(18-10-13-5-4-8-21-13)12-6-7-14(17)11(2)9-12/h4-9,15,18H,3,10H2,1-2H3
InChIKeyISLFKCASWGYKKO-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 114453685
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
methyl 2-(2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 54894684
1-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylethanol
CID 62607449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate (CID 62121692) is ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate is CCOC(=O)C(NCc1cccs1)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is ISLFKCASWGYKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-3-20-16(19)15(18-10-13-5-4-8-21-13)12-6-7-14(17)11(2)9-12/h4-9,15,18H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 307.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 62121692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).