2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate

C10H8F5NO2S — CID 116617284

IUPAC2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCCSC(F)(F)F
InChIInChI=1S/C10H8F5NO2S/c11-6-3-5(8(16)4-7(6)12)9(17)18-1-2-19-10(13,14)15/h3-4H,1-2,16H2
InChIKeyHATKXYMIVMIAMY-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.96
Rot. Bonds4

About 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate

2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate (PubChem CID 116617284) has the molecular formula C10H8F5NO2S and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
PubChem CID116617284
Molecular FormulaC10H8F5NO2S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCCSC(F)(F)F
InChIInChI=1S/C10H8F5NO2S/c11-6-3-5(8(16)4-7(6)12)9(17)18-1-2-19-10(13,14)15/h3-4H,1-2,16H2
InChIKeyHATKXYMIVMIAMY-UHFFFAOYSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.96
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

2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
CID 116617304
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
2-amino-4,5-difluorobenzamide
CID 16640510
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
CID 106955881

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate (CID 116617284) is 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate is Nc1cc(F)c(F)cc1C(=O)OCCSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate?
The InChIKey is HATKXYMIVMIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2S/c11-6-3-5(8(16)4-7(6)12)9(17)18-1-2-19-10(13,14)15/h3-4H,1-2,16H2.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate?
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate has a molecular weight of 301.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 116617284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).