2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid

C11H13F2NO2 — CID 84692564

IUPAC2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid
SMILESCc1ccc(C(C)(F)F)c(C(N)C(=O)O)c1
InChIInChI=1S/C11H13F2NO2/c1-6-3-4-8(11(2,12)13)7(5-6)9(14)10(15)16/h3-5,9H,14H2,1-2H3,(H,15,16)
InChIKeyDJKIQXGZLKTJPZ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.19
Rot. Bonds3

About 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid

2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid (PubChem CID 84692564) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid
PubChem CID84692564
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid
SMILESCc1ccc(C(C)(F)F)c(C(N)C(=O)O)c1
InChIInChI=1S/C11H13F2NO2/c1-6-3-4-8(11(2,12)13)7(5-6)9(14)10(15)16/h3-5,9H,14H2,1-2H3,(H,15,16)
InChIKeyDJKIQXGZLKTJPZ-UHFFFAOYSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1,1-difluoroethyl)-5-methylphenyl]ethanol
CID 84669441
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
CID 84705009
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
CID 84679044
2-amino-2-(2-amino-3,5-dimethylphenyl)acetic acid
CID 55297245
2-amino-2-(2-tert-butylphenyl)acetic acid
CID 77127946
2-amino-3-(2-fluoro-5-methylphenyl)butanoic acid
CID 138535537
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
2-amino-2-[2-(1,1-difluoroethyl)-6-methoxyphenyl]acetic acid
CID 84704990
(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
CID 66512702
2-(2,5-dimethylphenyl)-2-fluoropropanoic acid
CID 105425199

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid?
The IUPAC name of 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid (CID 84692564) is 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid is Cc1ccc(C(C)(F)F)c(C(N)C(=O)O)c1.
What is the InChIKey of 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid?
The InChIKey is DJKIQXGZLKTJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-6-3-4-8(11(2,12)13)7(5-6)9(14)10(15)16/h3-5,9H,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid?
2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid has a molecular weight of 229.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(1,1-difluoroethyl)-5-methylphenyl]acetic acid is sourced from PubChem (CID 84692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).