2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid

C10H11F2NO2S — CID 84803321

IUPAC2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccccc1SCC(F)F
InChIInChI=1S/C10H11F2NO2S/c11-8(12)5-16-7-4-2-1-3-6(7)9(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15)
InChIKeyFZYKIIYSCOLWHR-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.13
Rot. Bonds5

About 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid

2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid (PubChem CID 84803321) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid
PubChem CID84803321
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccccc1SCC(F)F
InChIInChI=1S/C10H11F2NO2S/c11-8(12)5-16-7-4-2-1-3-6(7)9(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15)
InChIKeyFZYKIIYSCOLWHR-UHFFFAOYSA-N
XLogP2.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230
2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine
CID 84794692
1-[2-(2,2-difluoroethylsulfanyl)phenyl]ethanone
CID 84681777
sodium;2-amino-2-(2-fluorophenyl)acetic acid;hydride
CID 173282392
1-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-2-one
CID 84793683
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
2-amino-2-(2-pentan-3-ylphenyl)acetic acid
CID 83838407
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427
CID 172809734
CID 172809734
2,3-diamino-3-(2-fluorophenyl)propanoic acid
CID 116942285
2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
CID 77128813

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid (CID 84803321) is 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid is NC(C(=O)O)c1ccccc1SCC(F)F.
What is the InChIKey of 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid?
The InChIKey is FZYKIIYSCOLWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c11-8(12)5-16-7-4-2-1-3-6(7)9(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15).
What are the key properties of 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid?
2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid has a molecular weight of 247.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(2,2-difluoroethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 84803321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).