3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid

C13H15F4NO2 — CID 103258518

IUPAC3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
SMILESCc1cc(CNCC(C(=O)O)C(F)(F)F)cc(C)c1F
InChIInChI=1S/C13H15F4NO2/c1-7-3-9(4-8(2)11(7)14)5-18-6-10(12(19)20)13(15,16)17/h3-4,10,18H,5-6H2,1-2H3,(H,19,20)
InChIKeyBCWXLWYPHCGSRZ-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.80
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid (PubChem CID 103258518) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
PubChem CID103258518
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
SMILESCc1cc(CNCC(C(=O)O)C(F)(F)F)cc(C)c1F
InChIInChI=1S/C13H15F4NO2/c1-7-3-9(4-8(2)11(7)14)5-18-6-10(12(19)20)13(15,16)17/h3-4,10,18H,5-6H2,1-2H3,(H,19,20)
InChIKeyBCWXLWYPHCGSRZ-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(furan-3-ylmethylamino)methyl]propanoic acid
CID 103267898
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114898789
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
CID 106419760
3,3,3-trifluoro-2-[[(5-methoxy-1-methylpyrazol-3-yl)methylamino]methyl]propanoic acid
CID 114256089
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411774
2,2-difluoro-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-phenylethanamine
CID 116789196
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605544

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid (CID 103258518) is 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid is Cc1cc(CNCC(C(=O)O)C(F)(F)F)cc(C)c1F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid?
The InChIKey is BCWXLWYPHCGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-7-3-9(4-8(2)11(7)14)5-18-6-10(12(19)20)13(15,16)17/h3-4,10,18H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid has a molecular weight of 293.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103258518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).