3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid

C11H13F2NO3 — CID 117364253

IUPAC3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(C(F)F)cccc1C(CN)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-17-9-6(8(5-14)11(15)16)3-2-4-7(9)10(12)13/h2-4,8,10H,5,14H2,1H3,(H,15,16)
InChIKeyXWZYLIUPVZIMRA-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.76
Rot. Bonds5

About 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid

3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid (PubChem CID 117364253) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
PubChem CID117364253
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(C(F)F)cccc1C(CN)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-17-9-6(8(5-14)11(15)16)3-2-4-7(9)10(12)13/h2-4,8,10H,5,14H2,1H3,(H,15,16)
InChIKeyXWZYLIUPVZIMRA-UHFFFAOYSA-N
XLogP1.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
CID 117383613
3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 84704408
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid (CID 117364253) is 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid is COc1c(C(F)F)cccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is XWZYLIUPVZIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-17-9-6(8(5-14)11(15)16)3-2-4-7(9)10(12)13/h2-4,8,10H,5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid?
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117364253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).