2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid

C15H19F4NO3 — CID 122073360

IUPAC2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1c(F)cccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C15H19F4NO3/c1-9(2)6-10(14(21)22)7-20-8-11-12(16)4-3-5-13(11)23-15(17,18)19/h3-5,9-10,20H,6-8H2,1-2H3,(H,21,22)
InChIKeyNOIKZJHUFUWFRU-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.56
Rot. Bonds8

About 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid

2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073360) has the molecular formula C15H19F4NO3 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073360
Molecular FormulaC15H19F4NO3
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1c(F)cccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C15H19F4NO3/c1-9(2)6-10(14(21)22)7-20-8-11-12(16)4-3-5-13(11)23-15(17,18)19/h3-5,9-10,20H,6-8H2,1-2H3,(H,21,22)
InChIKeyNOIKZJHUFUWFRU-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073363
2-[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 100756707
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-ethyl-1-fluoro-3-(trifluoromethoxy)benzene
CID 131169258
ethyl (2R)-2-[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]-2-(3-hydroxyphenyl)acetate
CID 100756781
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073032
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073263
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073187
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
CID 122073193

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid (CID 122073360) is 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1c(F)cccc1OC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is NOIKZJHUFUWFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO3/c1-9(2)6-10(14(21)22)7-20-8-11-12(16)4-3-5-13(11)23-15(17,18)19/h3-5,9-10,20H,6-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 337.31 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).