3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid

C12H14F3NO2 — CID 114058133

IUPAC3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO2/c1-2-16(4-3-12(17)18)7-8-5-10(14)11(15)6-9(8)13/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyNGGLRQBMLGSNKJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.40
Rot. Bonds6

About 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid

3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid (PubChem CID 114058133) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
PubChem CID114058133
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO2/c1-2-16(4-3-12(17)18)7-8-5-10(14)11(15)6-9(8)13/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyNGGLRQBMLGSNKJ-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
CID 84753123
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
CID 61009502
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid (CID 114058133) is 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The InChIKey is NGGLRQBMLGSNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-16(4-3-12(17)18)7-8-5-10(14)11(15)6-9(8)13/h5-6H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid?
3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 114058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).