methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate

C17H16F3NO2S — CID 69108273

IUPACmethyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C17H16F3NO2S/c1-23-16(22)8-9-24-15-10-12(4-7-14(15)21)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9,21H2,1H3
InChIKeyWXEMZDWBJTUUET-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate

methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate (PubChem CID 69108273) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
PubChem CID69108273
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C17H16F3NO2S/c1-23-16(22)8-9-24-15-10-12(4-7-14(15)21)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9,21H2,1H3
InChIKeyWXEMZDWBJTUUET-UHFFFAOYSA-N
XLogP4.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-Aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene
CID 67923828
Methyl 3-{[4-nitro-4'-(trifluoromethyl)-3-biphenylyl]thio}propanoate
CID 69108209
Ethyl ({[4-amino-4'-(trifluoromethyl)-3-biphenylyl]methyl}thio)acetate
CID 86621665
Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
CID 145571542
Methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 43617661
Methyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 61721184
4-Methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79142303
4-Methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79143136
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 79143320
Ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate
CID 79366963
2-(2-Amino-5-methylphenyl)sulfanyl-2-fluoroacetic acid
CID 79366964
Methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate
CID 79630315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate (CID 69108273) is methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate is COC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N.
What is the InChIKey of methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The InChIKey is WXEMZDWBJTUUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-23-16(22)8-9-24-15-10-12(4-7-14(15)21)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9,21H2,1H3.
What are the key properties of methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate has a molecular weight of 355.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 69108273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).