ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate

C11H12F3NO2 — CID 63050540

IUPACethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,15H,2,5-6H2,1H3
InChIKeyUTRUTTGKOUCXSR-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate

ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate (PubChem CID 63050540) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
PubChem CID63050540
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,15H,2,5-6H2,1H3
InChIKeyUTRUTTGKOUCXSR-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
ethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetate
CID 61103810
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate (CID 63050540) is ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate is CCOC(=O)CNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate?
The InChIKey is UTRUTTGKOUCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-17-10(16)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,15H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate?
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate has a molecular weight of 247.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate is sourced from PubChem (CID 63050540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).