3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid

C13H16F3NO2S — CID 60987003

IUPAC3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)CCC(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-17(6-5-12(18)19)7-8-20-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyOWMLDARWLVMZHA-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.20
Rot. Bonds7

About 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid

3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (PubChem CID 60987003) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
PubChem CID60987003
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)CCC(=O)O
InChIInChI=1S/C13H16F3NO2S/c1-17(6-5-12(18)19)7-8-20-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyOWMLDARWLVMZHA-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-[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-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
3-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propan-1-ol
CID 115674934
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (CID 60987003) is 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is CN(CCSc1cccc(C(F)(F)F)c1)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The InChIKey is OWMLDARWLVMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-17(6-5-12(18)19)7-8-20-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic 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 3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is sourced from PubChem (CID 60987003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).