4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid

C12H12F3NO3S — CID 120522305

IUPAC4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSCC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-7-2-3-8(11(18)19)4-9(7)16-10(17)5-20-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyGTMFXKBLUJSLSC-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.93
Rot. Bonds5

About 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid

4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 120522305) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID120522305
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSCC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-7-2-3-8(11(18)19)4-9(7)16-10(17)5-20-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyGTMFXKBLUJSLSC-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 888092
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
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3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296684
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid (CID 120522305) is 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is GTMFXKBLUJSLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-7-2-3-8(11(18)19)4-9(7)16-10(17)5-20-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid?
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 120522305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).