2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid

C13H12F7NO3 — CID 178095923

IUPAC2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid
SMILESCc1c(CC(N)C(=O)O)cc(F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F7NO3/c1-5-6(3-9(21)10(22)23)2-7(14)4-8(5)11(24,12(15,16)17)13(18,19)20/h2,4,9,24H,3,21H2,1H3,(H,22,23)
InChIKeyZZDSFMDBUJBDLK-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.40
Rot. Bonds4

About 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid

2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid (PubChem CID 178095923) has the molecular formula C13H12F7NO3 and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid
PubChem CID178095923
Molecular FormulaC13H12F7NO3
Molecular Weight363.23 g/mol
Exact Mass363.07
IUPAC Name2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid
SMILESCc1c(CC(N)C(=O)O)cc(F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F7NO3/c1-5-6(3-9(21)10(22)23)2-7(14)4-8(5)11(24,12(15,16)17)13(18,19)20/h2,4,9,24H,3,21H2,1H3,(H,22,23)
InChIKeyZZDSFMDBUJBDLK-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117470379
3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
CID 18956372
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid (CID 178095923) is 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid is Cc1c(CC(N)C(=O)O)cc(F)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid?
The InChIKey is ZZDSFMDBUJBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO3/c1-5-6(3-9(21)10(22)23)2-7(14)4-8(5)11(24,12(15,16)17)13(18,19)20/h2,4,9,24H,3,21H2,1H3,(H,22,23).
What are the key properties of 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid?
2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid has a molecular weight of 363.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 178095923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).