2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid

C11H13F2NO3 — CID 84705009

IUPAC2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
SMILESCOc1c(C(N)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C11H13F2NO3/c1-11(12,13)7-5-3-4-6(9(7)17-2)8(14)10(15)16/h3-5,8H,14H2,1-2H3,(H,15,16)
InChIKeyLLRHKARDSDHCIJ-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.89
Rot. Bonds4

About 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid

2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid (PubChem CID 84705009) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
PubChem CID84705009
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
SMILESCOc1c(C(N)C(=O)O)cccc1C(C)(F)F
InChIInChI=1S/C11H13F2NO3/c1-11(12,13)7-5-3-4-6(9(7)17-2)8(14)10(15)16/h3-5,8H,14H2,1-2H3,(H,15,16)
InChIKeyLLRHKARDSDHCIJ-UHFFFAOYSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704413
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
2-amino-2-[2-(1,1-difluoroethyl)-6-methoxyphenyl]acetic acid
CID 84704990
2-amino-2-(2-tert-butylphenyl)acetic acid
CID 77127946
2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid
CID 84692564
2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117350252
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid (CID 84705009) is 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid is COc1c(C(N)C(=O)O)cccc1C(C)(F)F.
What is the InChIKey of 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid?
The InChIKey is LLRHKARDSDHCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-11(12,13)7-5-3-4-6(9(7)17-2)8(14)10(15)16/h3-5,8H,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid?
2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid has a molecular weight of 245.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 84705009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).