N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C13H16F3NO2S — CID 111433766

IUPACN-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(O)CCNC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-9(18)5-6-17-12(19)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,18H,5-6,8H2,1H3,(H,17,19)
InChIKeyMAWPEVSFIBTPSN-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.68
Rot. Bonds6

About N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 111433766) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID111433766
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC NameN-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(O)CCNC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-9(18)5-6-17-12(19)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,18H,5-6,8H2,1H3,(H,17,19)
InChIKeyMAWPEVSFIBTPSN-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(hydroxymethyl)-3-hydroxy-N-[2-(4-methylphenylthio)ethyl]propanamide
CID 2293901
2-((4-fluorophenyl)thio)-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787594
2-(benzylthio)-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787591
N-(3-hydroxy-4,4-dimethylpentyl)-3-(phenylthio)propanamide
CID 71787593
2,2,2-trifluoro-N-(2-(3-(3-hydroxy-3-propylhex-1-ynyl)phenylthio)ethyl)acetamide
CID 57608364
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfinylethyl]acetamide
CID 57608428
N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280924
N-[(3R)-3-(3-butylsulfanylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 59280926
N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280933
2-bromo-N-(2-hydroxy-3-methyl-3-{[3-(trifluoromethyl)phenyl]sulfonyl}butyl)acetamide
CID 67312840
2,2-difluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfanylethyl]acetamide
CID 71229228
N-[3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 72245334

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 111433766) is N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is CC(O)CCNC(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is MAWPEVSFIBTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(18)5-6-17-12(19)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,18H,5-6,8H2,1H3,(H,17,19).
What are the key properties of N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 307.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 111433766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).