2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid

C14H18F3NO2 — CID 122129000

IUPAC2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-3-14(4-2,13(19)20)8-18-7-9-5-10(15)12(17)11(16)6-9/h5-6,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyJOKSMNZJKCAOCW-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.08
Rot. Bonds7

About 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid (PubChem CID 122129000) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
PubChem CID122129000
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-3-14(4-2,13(19)20)8-18-7-9-5-10(15)12(17)11(16)6-9/h5-6,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyJOKSMNZJKCAOCW-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
CID 63101921
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129022
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129012
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128987
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid (CID 122129000) is 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid?
The InChIKey is JOKSMNZJKCAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-14(4-2,13(19)20)8-18-7-9-5-10(15)12(17)11(16)6-9/h5-6,18H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).