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

C13H16F3NO2S — CID 62638705

IUPAC2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-9(12(18)19)17(2)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyCGASLYPYIVVNRJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.20
Rot. Bonds6

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

2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (PubChem CID 62638705) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
PubChem CID62638705
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-9(12(18)19)17(2)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyCGASLYPYIVVNRJ-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
CID 119913278
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
3-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propan-1-ol
CID 115674934
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (CID 62638705) is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is CC(C(=O)O)N(C)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The InChIKey is CGASLYPYIVVNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(12(18)19)17(2)6-7-20-11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is sourced from PubChem (CID 62638705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).