N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide

C14H18F3NO2S — CID 111108741

IUPACN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-2-6-21-9-13(20)18-8-12(19)10-4-3-5-11(7-10)14(15,16)17/h3-5,7,12,19H,2,6,8-9H2,1H3,(H,18,20)
InChIKeyDUEPNKCVSLSMBV-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.00
Rot. Bonds7

About N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide

N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide (PubChem CID 111108741) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide
PubChem CID111108741
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC NameN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-2-6-21-9-13(20)18-8-12(19)10-4-3-5-11(7-10)14(15,16)17/h3-5,7,12,19H,2,6,8-9H2,1H3,(H,18,20)
InChIKeyDUEPNKCVSLSMBV-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.00
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

N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propoxyacetamide
CID 111108654
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 56783587
N-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyrazol-1-ylpropanamide
CID 97227808
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dimethylbenzamide
CID 111108691
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]butylamino]ethyl]sulfanylacetamide
CID 56823666
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2-methylcyclopropyl)urea
CID 111108610
1-[2-[[ethyl(methyl)sulfamoyl]amino]-1-hydroxyethyl]-3-(trifluoromethyl)benzene
CID 71911336
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide (CID 111108741) is N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide is CCCSCC(=O)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide?
The InChIKey is DUEPNKCVSLSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-2-6-21-9-13(20)18-8-12(19)10-4-3-5-11(7-10)14(15,16)17/h3-5,7,12,19H,2,6,8-9H2,1H3,(H,18,20).
What are the key properties of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide?
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide has a molecular weight of 321.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 111108741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).