methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate

C13H16F3NO2S — CID 60796385

IUPACmethyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCCNC(C(=O)OC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-3-8-17-11(12(18)19-2)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,3,8H2,1-2H3
InChIKeyLVEUVOGRCRVSHW-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate

methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 60796385) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID60796385
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Namemethyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCCNC(C(=O)OC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-3-8-17-11(12(18)19-2)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,3,8H2,1-2H3
InChIKeyLVEUVOGRCRVSHW-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-ethylphenyl)-2-(propylamino)acetate
CID 60795755
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 61002762
2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 62353693
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
methyl 2-(2-methoxyethylamino)-2-(4-propoxyphenyl)acetate
CID 62540489
N-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 55030218
methyl 2-(2-methoxyethylamino)-2-(4-methylphenyl)acetate
CID 55084780
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate (CID 60796385) is methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate is CCCNC(C(=O)OC)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is LVEUVOGRCRVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-3-8-17-11(12(18)19-2)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,3,8H2,1-2H3.
What are the key properties of methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 307.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 60796385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).