2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid

C12H12F3NO4S — CID 119242442

IUPAC2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)20-9-3-1-8(2-4-9)11(19)16-5-6-21-7-10(17)18/h1-4H,5-7H2,(H,16,19)(H,17,18)
InChIKeyQCWJAJIRUVQATF-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242442) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242442
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)20-9-3-1-8(2-4-9)11(19)16-5-6-21-7-10(17)18/h1-4H,5-7H2,(H,16,19)(H,17,18)
InChIKeyQCWJAJIRUVQATF-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241930
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796851
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119242442) is 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is QCWJAJIRUVQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)20-9-3-1-8(2-4-9)11(19)16-5-6-21-7-10(17)18/h1-4H,5-7H2,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 323.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).