2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid

C12H12F3NO3S — CID 120530659

IUPAC2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CSCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-9-3-1-2-8(4-9)5-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyUFIQRBHJTZVKKX-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.55
Rot. Bonds6

About 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid

2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid (PubChem CID 120530659) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
PubChem CID120530659
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CSCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-9-3-1-2-8(4-9)5-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyUFIQRBHJTZVKKX-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
CID 65346637
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid
CID 120522609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid (CID 120530659) is 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)CSCC(F)(F)F)c1.
What is the InChIKey of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The InChIKey is UFIQRBHJTZVKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)7-20-6-10(17)16-9-3-1-2-8(4-9)5-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid?
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid has a molecular weight of 307.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 120530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).