2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

C13H16F3NO2S — CID 61011878

IUPAC2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCCN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-2-17(9-12(18)19)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyKJBJCSQAGLAOCI-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.20
Rot. Bonds7

About 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (PubChem CID 61011878) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
PubChem CID61011878
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCCN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-2-17(9-12(18)19)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyKJBJCSQAGLAOCI-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propan-1-ol
CID 115674934
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (CID 61011878) is 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is CCN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O.
What is the InChIKey of 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The InChIKey is KJBJCSQAGLAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-2-17(9-12(18)19)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8H,2,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid has a molecular weight of 307.34 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is sourced from PubChem (CID 61011878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).