tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate

C13H17F3N2O3S — CID 141301957

IUPACtert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2,3)21-11(20)18-7-6-17-10(19)8-4-5-9(22-8)13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOWKNNWUJNBRXMY-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate (PubChem CID 141301957) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate
PubChem CID141301957
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Nametert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2,3)21-11(20)18-7-6-17-10(19)8-4-5-9(22-8)13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOWKNNWUJNBRXMY-UHFFFAOYSA-N
XLogP3.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate (CID 141301957) is tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(C(F)(F)F)s1.
What is the InChIKey of tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is OWKNNWUJNBRXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-12(2,3)21-11(20)18-7-6-17-10(19)8-4-5-9(22-8)13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 338.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 141301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).