3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C14H14ClF4NO5S2 — CID 167885696

IUPAC3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3S2.C2HF3O2/c13-10-7-8(14)1-2-9(10)12(18)15-4-6-20-19-5-3-11(16)17;3-2(4,5)1(6)7/h1-2,7H,3-6H2,(H,15,18)(H,16,17);(H,6,7)
InChIKeyLLNWGDGHCZDYCL-UHFFFAOYSA-N
MW451.85 g/mol
LogP3.70
Rot. Bonds8

About 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167885696) has the molecular formula C14H14ClF4NO5S2 and a molecular weight of 451.85 g/mol. Its IUPAC name is 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167885696
Molecular FormulaC14H14ClF4NO5S2
Molecular Weight451.85 g/mol
Exact Mass450.99
IUPAC Name3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3S2.C2HF3O2/c13-10-7-8(14)1-2-9(10)12(18)15-4-6-20-19-5-3-11(16)17;3-2(4,5)1(6)7/h1-2,7H,3-6H2,(H,15,18)(H,16,17);(H,6,7)
InChIKeyLLNWGDGHCZDYCL-UHFFFAOYSA-N
XLogP3.70
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-4-fluorobenzamide
CID 62666116
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422658
2-chloro-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 6465941
3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424955
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422793
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
2-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 17144545
2-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497973

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167885696) is 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LLNWGDGHCZDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S2.C2HF3O2/c13-10-7-8(14)1-2-9(10)12(18)15-4-6-20-19-5-3-11(16)17;3-2(4,5)1(6)7/h1-2,7H,3-6H2,(H,15,18)(H,16,17);(H,6,7).
What are the key properties of 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 451.85 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167885696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).