N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide

C15H18F3NOS — CID 59280933

IUPACN-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H18F3NOS/c1-2-3-10-21-13-8-4-6-12(11-13)7-5-9-19-14(20)15(16,17)18/h4-8,11H,2-3,9-10H2,1H3,(H,19,20)/b7-5+
InChIKeyZNQUBZOUZSVEKU-FNORWQNLSA-N
MW317.38 g/mol
LogP4.27
Rot. Bonds7

About N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide

N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 59280933) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID59280933
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC NameN-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H18F3NOS/c1-2-3-10-21-13-8-4-6-12(11-13)7-5-9-19-14(20)15(16,17)18/h4-8,11H,2-3,9-10H2,1H3,(H,19,20)/b7-5+
InChIKeyZNQUBZOUZSVEKU-FNORWQNLSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide (CID 59280933) is N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide is CCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZNQUBZOUZSVEKU-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-2-3-10-21-13-8-4-6-12(11-13)7-5-9-19-14(20)15(16,17)18/h4-8,11H,2-3,9-10H2,1H3,(H,19,20)/b7-5+.
What are the key properties of N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 317.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).