3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride

C6H12ClF3N2OS — CID 119291648

IUPAC3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C6H11F3N2OS.ClH/c7-6(8,9)13-4-3-11-5(12)1-2-10;/h1-4,10H2,(H,11,12);1H
InChIKeyJOZVDSVCXNABMM-UHFFFAOYSA-N
MW252.69 g/mol
LogP1.13
Rot. Bonds5

About 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride

3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride (PubChem CID 119291648) has the molecular formula C6H12ClF3N2OS and a molecular weight of 252.69 g/mol. Its IUPAC name is 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
PubChem CID119291648
Molecular FormulaC6H12ClF3N2OS
Molecular Weight252.69 g/mol
Exact Mass252.03
IUPAC Name3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C6H11F3N2OS.ClH/c7-6(8,9)13-4-3-11-5(12)1-2-10;/h1-4,10H2,(H,11,12);1H
InChIKeyJOZVDSVCXNABMM-UHFFFAOYSA-N
XLogP1.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 51.13
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-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653
2-(2-methoxyethylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide;hydrochloride
CID 119727737
2,2,3,3,3-pentafluoro-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106433423
3-chloro-N-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]propanamide
CID 106431805
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
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CID 90664806
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 106425302
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
CID 75530523
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 113228177
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride (CID 119291648) is 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride is Cl.NCCC(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride?
The InChIKey is JOZVDSVCXNABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2OS.ClH/c7-6(8,9)13-4-3-11-5(12)1-2-10;/h1-4,10H2,(H,11,12);1H.
What are the key properties of 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride?
3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride has a molecular weight of 252.69 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119291648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).