2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C7H13F3N2OS — CID 66219532

IUPAC2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c8-7(9,10)5-12-6(13)4-14-3-1-2-11/h1-5,11H2,(H,12,13)
InChIKeyRTAWVVLBODZKKG-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.75
Rot. Bonds6

About 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66219532) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66219532
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c8-7(9,10)5-12-6(13)4-14-3-1-2-11/h1-5,11H2,(H,12,13)
InChIKeyRTAWVVLBODZKKG-UHFFFAOYSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.75
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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Related Compounds

2,2,2-Trifluoro-N-(2-{[2-(2,2,2-trifluoroacetamido)ethyl]sulfanyl}ethyl)acetamide
CID 2055987
6-(Trifluoromethyl)thiomorpholin-3-one
CID 130836299
2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 21026487
N-(2-methylthioethyl)trifluoroacetamide
CID 22609837
N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
CID 54007626
N-[2-(2-aminoethyldisulfanyl)ethyl]-2,2,2-trifluoroacetamide
CID 60018915
2,2,2-trifluoro-N-(thiolan-2-yl)acetamide
CID 88837563
N-(2-ethylsulfanylethyl)-2,2,2-trifluoroacetamide
CID 88871209
S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate
CID 89216804
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 89308146
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 89344115
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 66219532) is 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is NCCCSCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RTAWVVLBODZKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c8-7(9,10)5-12-6(13)4-14-3-1-2-11/h1-5,11H2,(H,12,13).
What are the key properties of 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 230.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).