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

C14H18F3NO2S — CID 62822309

IUPAC2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)18(3)7-8-21-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyKWRZFQSEXAGOQC-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.59
Rot. Bonds6

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

2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (PubChem CID 62822309) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
PubChem CID62822309
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)18(3)7-8-21-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyKWRZFQSEXAGOQC-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
CID 62821777
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
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]ethanol
CID 43417001
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid (CID 62822309) is 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is CN(CCSc1cccc(C(F)(F)F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
The InChIKey is KWRZFQSEXAGOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)18(3)7-8-21-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid has a molecular weight of 321.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid is sourced from PubChem (CID 62822309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).