2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate

C14H15F8NO3S — CID 169110968

IUPAC2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate
SMILESCCN(C(=O)C(=O)OCC(F)(F)F)C(C)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C14H15F8NO3S/c1-3-23(12(24)13(25)26-8-14(15,16)17)9(2)10-4-6-11(7-5-10)27(18,19,20,21)22/h4-7,9H,3,8H2,1-2H3
InChIKeyOJASYYKRTMBCTE-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.36
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate (PubChem CID 169110968) has the molecular formula C14H15F8NO3S and a molecular weight of 429.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate
PubChem CID169110968
Molecular FormulaC14H15F8NO3S
Molecular Weight429.33 g/mol
Exact Mass429.06
IUPAC Name2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate
SMILESCCN(C(=O)C(=O)OCC(F)(F)F)C(C)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C14H15F8NO3S/c1-3-23(12(24)13(25)26-8-14(15,16)17)9(2)10-4-6-11(7-5-10)27(18,19,20,21)22/h4-7,9H,3,8H2,1-2H3
InChIKeyOJASYYKRTMBCTE-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111183
N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 60794877
2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate
CID 169112090
N'-[(2S)-3-methylbutan-2-yl]-N'-[(2-methylphenyl)methyl]oxamide;2,2,2-trifluoroethyl 2-[[(2S)-3-methylbutan-2-yl]-[(2-methylphenyl)methyl]amino]-2-oxoacetate
CID 175912871
2-hydroxyethyl N-ethyl-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 79346125
ethyl 4-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 60795014
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950073
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
5-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]hexanamide
CID 82852194
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-4-methylpentanamide
CID 78892655
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-oxobutanamide
CID 54876478
5-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 104684492

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate (CID 169110968) is 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate is CCN(C(=O)C(=O)OCC(F)(F)F)C(C)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate?
The InChIKey is OJASYYKRTMBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F8NO3S/c1-3-23(12(24)13(25)26-8-14(15,16)17)9(2)10-4-6-11(7-5-10)27(18,19,20,21)22/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate has a molecular weight of 429.33 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[ethyl-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]-2-oxoacetate is sourced from PubChem (CID 169110968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).