4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid

C12H14F3NO2S — CID 63963605

IUPAC4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
SMILESCSCCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S/c1-19-6-2-5-16-8-3-4-9(11(17)18)10(7-8)12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyMOWBINUFTQDLME-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.57
Rot. Bonds6

About 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid

4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 63963605) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID63963605
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
SMILESCSCCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2S/c1-19-6-2-5-16-8-3-4-9(11(17)18)10(7-8)12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyMOWBINUFTQDLME-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877167
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid (CID 63963605) is 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid is CSCCCNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is MOWBINUFTQDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-19-6-2-5-16-8-3-4-9(11(17)18)10(7-8)12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid?
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63963605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).