N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide

C13H17F3N2OS — CID 60886809

IUPACN-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)SCCC(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)20-6-5-12(19)18-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7-8H,5-6,17H2,1-2H3,(H,18,19)
InChIKeyLKIUYDATHVJPEM-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.76
Rot. Bonds5

About N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide

N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide (PubChem CID 60886809) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide
PubChem CID60886809
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)SCCC(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)20-6-5-12(19)18-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7-8H,5-6,17H2,1-2H3,(H,18,19)
InChIKeyLKIUYDATHVJPEM-UHFFFAOYSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide?
The IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide (CID 60886809) is N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide.
What is the SMILES notation for N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide?
The canonical SMILES for N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide is CC(C)SCCC(=O)Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide?
The InChIKey is LKIUYDATHVJPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8(2)20-6-5-12(19)18-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7-8H,5-6,17H2,1-2H3,(H,18,19).
What are the key properties of N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide?
N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide has a molecular weight of 306.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide is sourced from PubChem (CID 60886809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).