2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid

C13H14F3NO4S — CID 119255439

IUPAC2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)CSC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)22-8-11(18)17-6-5-9-1-3-10(4-2-9)21-7-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLMWDPNHMSISEID-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.06
Rot. Bonds8

About 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 119255439) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid
PubChem CID119255439
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)CSC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)22-8-11(18)17-6-5-9-1-3-10(4-2-9)21-7-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLMWDPNHMSISEID-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]ethyl]phenoxy]acetic acid
CID 119255389
2-[4-[2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255955
2-[4-[2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 120528979
2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529051
2-[4-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255845
2-[4-[2-[[2-(oxan-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255584
2-[4-[2-(prop-2-enoxycarbonylamino)ethyl]phenoxy]acetic acid
CID 22160443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid (CID 119255439) is 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCNC(=O)CSC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is LMWDPNHMSISEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)22-8-11(18)17-6-5-9-1-3-10(4-2-9)21-7-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 337.32 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 119255439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).