5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid

C11H13F3N2O2S — CID 116616299

IUPAC5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
SMILESCN(CCSC(F)(F)F)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-16(4-5-19-11(12,13)14)9-3-2-7(15)6-8(9)10(17)18/h2-3,6H,4-5,15H2,1H3,(H,17,18)
InChIKeyBHKXSPCMWGPOHV-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.66
Rot. Bonds5

About 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid

5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid (PubChem CID 116616299) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
PubChem CID116616299
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
SMILESCN(CCSC(F)(F)F)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-16(4-5-19-11(12,13)14)9-3-2-7(15)6-8(9)10(17)18/h2-3,6H,4-5,15H2,1H3,(H,17,18)
InChIKeyBHKXSPCMWGPOHV-UHFFFAOYSA-N
XLogP2.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
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CID 63116577
5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 63116498
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
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5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
5-amino-2-[bis(2-hydroxyethyl)amino]benzoic acid
CID 61235629
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
CID 63116689
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid (CID 116616299) is 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid is CN(CCSC(F)(F)F)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid?
The InChIKey is BHKXSPCMWGPOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-16(4-5-19-11(12,13)14)9-3-2-7(15)6-8(9)10(17)18/h2-3,6H,4-5,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid?
5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid is sourced from PubChem (CID 116616299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).