ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate

C12H16FNO2 — CID 60721361

IUPACethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)8-14-7-10-5-4-9(2)11(13)6-10/h4-6,14H,3,7-8H2,1-2H3
InChIKeyYJSSCLXKBLPGBW-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate

ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate (PubChem CID 60721361) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
PubChem CID60721361
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)8-14-7-10-5-4-9(2)11(13)6-10/h4-6,14H,3,7-8H2,1-2H3
InChIKeyYJSSCLXKBLPGBW-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260
ethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetate
CID 61103810
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine
CID 115619240
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
ethyl 2-[(3-propoxyphenyl)methylamino]acetate
CID 54901935
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate (CID 60721361) is ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate is CCOC(=O)CNCc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate?
The InChIKey is YJSSCLXKBLPGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-16-12(15)8-14-7-10-5-4-9(2)11(13)6-10/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate?
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate has a molecular weight of 225.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate is sourced from PubChem (CID 60721361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).