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

C12H15ClFNO2 — CID 117403448

IUPAC3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(F)c1c(Cl)cccc1C(CN)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,14)10-7(4-3-5-9(10)13)8(6-15)11(16)17/h3-5,8H,6,15H2,1-2H3,(H,16,17)
InChIKeyXBIVRAFOZSCCML-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.67
Rot. Bonds4

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

3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid (PubChem CID 117403448) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
PubChem CID117403448
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(F)c1c(Cl)cccc1C(CN)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,14)10-7(4-3-5-9(10)13)8(6-15)11(16)17/h3-5,8H,6,15H2,1-2H3,(H,16,17)
InChIKeyXBIVRAFOZSCCML-UHFFFAOYSA-N
XLogP2.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403423
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3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
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2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
CID 106987495
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
CID 115006048
3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117116162
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid (CID 117403448) is 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid is CC(C)(F)c1c(Cl)cccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid?
The InChIKey is XBIVRAFOZSCCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,14)10-7(4-3-5-9(10)13)8(6-15)11(16)17/h3-5,8H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid?
3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117403448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).