N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

C15H20F3NO2S — CID 59280926

IUPACN-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESCCCCSc1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2S/c1-2-3-9-22-12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyPYASSTIXJIOADI-CYBMUJFWSA-N
MW335.39 g/mol
LogP3.68
Rot. Bonds8

About N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 59280926) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
PubChem CID59280926
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC NameN-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESCCCCSc1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2S/c1-2-3-9-22-12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyPYASSTIXJIOADI-CYBMUJFWSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (CID 59280926) is N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is CCCCSc1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is PYASSTIXJIOADI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-2-3-9-22-12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 335.39 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).