N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide

C13H16F7N5OS — CID 91746756

IUPACN-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide
SMILESCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C13H16F7N5OS/c1-5-25(7(26)11(14,15)12(16,17)13(18,19)20)9-22-8(21-6(2)3)23-10(24-9)27-4/h6H,5H2,1-4H3,(H,21,22,23,24)
InChIKeyWEJMFEDTXDPKJE-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.60
Rot. Bonds7

About N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide

N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide (PubChem CID 91746756) has the molecular formula C13H16F7N5OS and a molecular weight of 423.36 g/mol. Its IUPAC name is N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide
PubChem CID91746756
Molecular FormulaC13H16F7N5OS
Molecular Weight423.36 g/mol
Exact Mass423.10
IUPAC NameN-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide
SMILESCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C13H16F7N5OS/c1-5-25(7(26)11(14,15)12(16,17)13(18,19)20)9-22-8(21-6(2)3)23-10(24-9)27-4/h6H,5H2,1-4H3,(H,21,22,23,24)
InChIKeyWEJMFEDTXDPKJE-UHFFFAOYSA-N
XLogP3.60
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide?
The IUPAC name of N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide (CID 91746756) is N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide.
What is the SMILES notation for N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide?
The canonical SMILES for N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide is CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nc(NC(C)C)nc(SC)n1.
What is the InChIKey of N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide?
The InChIKey is WEJMFEDTXDPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7N5OS/c1-5-25(7(26)11(14,15)12(16,17)13(18,19)20)9-22-8(21-6(2)3)23-10(24-9)27-4/h6H,5H2,1-4H3,(H,21,22,23,24).
What are the key properties of N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide?
N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide has a molecular weight of 423.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3,4,4,4-heptafluoro-N-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]butanamide is sourced from PubChem (CID 91746756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).