3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid

C12H15F2NO2 — CID 84703787

IUPAC3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(F)c1ccc(F)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,14)7-3-4-9(13)8(5-7)10(15)6-11(16)17/h3-5,10H,6,15H2,1-2H3,(H,16,17)
InChIKeyVUVWBWSHSJDXBD-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid

3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid (PubChem CID 84703787) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
PubChem CID84703787
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(F)c1ccc(F)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,14)7-3-4-9(13)8(5-7)10(15)6-11(16)17/h3-5,10H,6,15H2,1-2H3,(H,16,17)
InChIKeyVUVWBWSHSJDXBD-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
CID 117396124
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-3-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403423
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
CID 135366913
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid (CID 84703787) is 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid is CC(C)(F)c1ccc(F)c(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The InChIKey is VUVWBWSHSJDXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(2,14)7-3-4-9(13)8(5-7)10(15)6-11(16)17/h3-5,10H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid?
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 84703787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).