2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate

C11H11F4NO2S — CID 116617277

IUPAC2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCSC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2S/c1-6-8(12)4-7(5-9(6)16)10(17)18-2-3-19-11(13,14)15/h4-5H,2-3,16H2,1H3
InChIKeyUOPRKTAFBUAWTG-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.13
Rot. Bonds4

About 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate

2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 116617277) has the molecular formula C11H11F4NO2S and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID116617277
Molecular FormulaC11H11F4NO2S
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCSC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2S/c1-6-8(12)4-7(5-9(6)16)10(17)18-2-3-19-11(13,14)15/h4-5H,2-3,16H2,1H3
InChIKeyUOPRKTAFBUAWTG-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 116617274
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate (CID 116617277) is 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCSC(F)(F)F)cc1F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is UOPRKTAFBUAWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2S/c1-6-8(12)4-7(5-9(6)16)10(17)18-2-3-19-11(13,14)15/h4-5H,2-3,16H2,1H3.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate?
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 297.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 116617277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).