2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate

C12H14F3NO4S — CID 116617304

IUPAC2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCCSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-18-7-5-8(10(16)9(6-7)19-2)11(17)20-3-4-21-12(13,14)15/h5-6H,3-4,16H2,1-2H3
InChIKeySOVVEKWZQKTJDC-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.70
Rot. Bonds6

About 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate

2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate (PubChem CID 116617304) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
PubChem CID116617304
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCCSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-18-7-5-8(10(16)9(6-7)19-2)11(17)20-3-4-21-12(13,14)15/h5-6H,3-4,16H2,1-2H3
InChIKeySOVVEKWZQKTJDC-UHFFFAOYSA-N
XLogP2.70
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 112606170
[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
CID 115950825
2-(diethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 115950843
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115605847
2-amino-3,5-dimethoxy-N-(4,4,4-trifluorobutyl)benzamide
CID 115950778
(1-ethoxy-1-oxopropan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115626344
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069
2-amino-N-(2-fluoroethyl)-3,5-dimethoxybenzamide
CID 114266909
(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate
CID 115690511
methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
CID 106955881

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate (CID 116617304) is 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate is COc1cc(OC)c(N)c(C(=O)OCCSC(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate?
The InChIKey is SOVVEKWZQKTJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-18-7-5-8(10(16)9(6-7)19-2)11(17)20-3-4-21-12(13,14)15/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate?
2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate has a molecular weight of 325.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate is sourced from PubChem (CID 116617304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).