N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C15H18F3NO2S — CID 111436137

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCSCC(C)(O)CNC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2S/c1-14(21,10-22-2)9-19-13(20)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,21H,9-10H2,1-2H3,(H,19,20)
InChIKeyLAYDIEVUHWDQBG-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.95
Rot. Bonds6

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 111436137) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID111436137
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCSCC(C)(O)CNC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2S/c1-14(21,10-22-2)9-19-13(20)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,21H,9-10H2,1-2H3,(H,19,20)
InChIKeyLAYDIEVUHWDQBG-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 90522962
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709113
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
CID 77114275
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 111436137) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CSCC(C)(O)CNC(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LAYDIEVUHWDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-14(21,10-22-2)9-19-13(20)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,21H,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 333.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 111436137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).