ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate

C18H18F3NO2S — CID 86621665

IUPACethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H18F3NO2S/c1-2-24-17(23)11-25-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11,22H2,1H3
InChIKeyZFBWUQBRFRFZIB-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate

ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate (PubChem CID 86621665) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
PubChem CID86621665
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Nameethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H18F3NO2S/c1-2-24-17(23)11-25-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11,22H2,1H3
InChIKeyZFBWUQBRFRFZIB-UHFFFAOYSA-N
XLogP4.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.75
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

Methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate
CID 22620698
2-[[2-Amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 22620708
2-[[2-Amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 22620733
N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid
CID 23570243
(2R)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 57321376
Methyl 3-{[4-amino-4'-(trifluoromethyl)-3-biphenylyl]thio}propanoate
CID 69108273
2-[[2-Amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
CID 69108342
(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 70157777
Ethyl ({[4-nitro-4'-(trifluoromethyl)-3-biphenylyl]methyl}thio)acetate
CID 86621664
2,5-dimethyl-4-[(E)-3-[1-[4-(trifluoromethyl)phenyl]ethenylsulfanyl]prop-2-enyl]aniline
CID 117919918
5-ethyl-2-methyl-4-[(E)-3-[1-[4-(trifluoromethyl)phenyl]ethenylsulfanyl]prop-2-enyl]aniline
CID 117919921
4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline
CID 144794654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate (CID 86621665) is ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate is CCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N.
What is the InChIKey of ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The InChIKey is ZFBWUQBRFRFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-2-24-17(23)11-25-10-14-9-13(5-8-16(14)22)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11,22H2,1H3.
What are the key properties of ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate has a molecular weight of 369.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 86621665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).