methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate

C16H16FNO2S — CID 60994885

IUPACmethyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(Nc1ccccc1F)c1ccc(SC)cc1
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)15(11-7-9-12(21-2)10-8-11)18-14-6-4-3-5-13(14)17/h3-10,15,18H,1-2H3
InChIKeyXUSOUAQWLXDQBU-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate

methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate (PubChem CID 60994885) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
PubChem CID60994885
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(Nc1ccccc1F)c1ccc(SC)cc1
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)15(11-7-9-12(21-2)10-8-11)18-14-6-4-3-5-13(14)17/h3-10,15,18H,1-2H3
InChIKeyXUSOUAQWLXDQBU-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-phenyl-2-phenylaminoacetate
CID 11195840
Methyl 2-(2-fluoroanilino)-2-phenylacetate
CID 60647680
Methyl 2-(3-fluoroanilino)-2-phenylacetate
CID 60647770
Methyl 2-(3-fluorophenyl)-2-(4-methylanilino)acetate
CID 60991774
methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 132581119
methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
CID 134956280
methyl (2R,3S)-3-anilino-2-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956281
methyl (2S)-3-phenyl-2-[4-(trifluoromethyl)anilino]propanoate
CID 162400793
Methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 162405579
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
Ethyl 2-(4-aminophenyl)-2-(phenylamino)acetate
CID 102486289
Phenyl-phenylamino-acetic acid ethyl ester
CID 409885

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate (CID 60994885) is methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate is COC(=O)C(Nc1ccccc1F)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate?
The InChIKey is XUSOUAQWLXDQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-20-16(19)15(11-7-9-12(21-2)10-8-11)18-14-6-4-3-5-13(14)17/h3-10,15,18H,1-2H3.
What are the key properties of methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate?
methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate has a molecular weight of 305.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 60994885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).