N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C13H17F3N2OS — CID 51099484

IUPACN-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCN(CC(F)(F)F)C(=O)CSCc1ccncc1
InChIInChI=1S/C13H17F3N2OS/c1-2-7-18(10-13(14,15)16)12(19)9-20-8-11-3-5-17-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyTXXFOJZODAJUGD-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.12
Rot. Bonds7

About N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 51099484) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID51099484
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC NameN-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCN(CC(F)(F)F)C(=O)CSCc1ccncc1
InChIInChI=1S/C13H17F3N2OS/c1-2-7-18(10-13(14,15)16)12(19)9-20-8-11-3-5-17-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyTXXFOJZODAJUGD-UHFFFAOYSA-N
XLogP3.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-N-(2-pyridin-2-ylethyl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 49030662
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103915456
2-[4-(aminomethyl)phenyl]-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 63589444
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86998537
2-[4-(aminomethyl)triazol-1-yl]-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 115459344
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60756977
5-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 63723207
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561
N-butyl-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78866721

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 51099484) is N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is CCCN(CC(F)(F)F)C(=O)CSCc1ccncc1.
What is the InChIKey of N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is TXXFOJZODAJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-2-7-18(10-13(14,15)16)12(19)9-20-8-11-3-5-17-6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 306.35 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(pyridin-4-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 51099484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).