N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide

C9H17F3N2OS — CID 56707839

IUPACN-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide
SMILESCCSCC(C)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-3-16-6-7(2)13-4-5-14-8(15)9(10,11)12/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyLVWVUVVWRYEGMY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds7

About N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide

N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 56707839) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide
PubChem CID56707839
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC NameN-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide
SMILESCCSCC(C)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-3-16-6-7(2)13-4-5-14-8(15)9(10,11)12/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyLVWVUVVWRYEGMY-UHFFFAOYSA-N
XLogP1.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide (CID 56707839) is N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide is CCSCC(C)NCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is LVWVUVVWRYEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-3-16-6-7(2)13-4-5-14-8(15)9(10,11)12/h7,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 258.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylsulfanylpropan-2-ylamino)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56707839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).