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

C13H16F3NO2 — CID 64580460

IUPACethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)4-3-5-17-8-9-6-10(14)13(16)11(15)7-9/h6-7,17H,2-5,8H2,1H3
InChIKeyVEXNZNRXZVZYSK-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.54
Rot. Bonds7

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

ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate (PubChem CID 64580460) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
PubChem CID64580460
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)4-3-5-17-8-9-6-10(14)13(16)11(15)7-9/h6-7,17H,2-5,8H2,1H3
InChIKeyVEXNZNRXZVZYSK-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
CID 79710345
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate (CID 64580460) is ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate?
The InChIKey is VEXNZNRXZVZYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-19-12(18)4-3-5-17-8-9-6-10(14)13(16)11(15)7-9/h6-7,17H,2-5,8H2,1H3.
What are the key properties of ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate?
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate has a molecular weight of 275.27 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate is sourced from PubChem (CID 64580460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).