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

C15H18F3NO2S — CID 59280924

IUPACN-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCS(=O)c1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2S/c1-2-3-10-22(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+
InChIKeyGRNDJEZRYYAFFV-FNORWQNLSA-N
MW333.38 g/mol
LogP3.29
Rot. Bonds7

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

N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 59280924) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID59280924
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC NameN-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCS(=O)c1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2S/c1-2-3-10-22(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+
InChIKeyGRNDJEZRYYAFFV-FNORWQNLSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2592012
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N-(methylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591984
N-(ethylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
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4-[3-(Trifluoromethyl)phenyl]sulfanylazetidin-2-one
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N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 4148316
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
N-[(E)-2-[4-(trifluoromethyl)phenyl]sulfonylethenyl]acetamide
CID 125476706
2-(4-methylphenylthio)-N-prop-2-enylacetamide
CID 2890850
N-allyl-2-[(4-methylphenyl)sulfanyl]propanamide
CID 2942837
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CID 14940601

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide (CID 59280924) is N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide is CCCCS(=O)c1cccc(/C=C/CNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is GRNDJEZRYYAFFV-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-2-3-10-22(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-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 333.38 g/mol, XLogP of 3.29, 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-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).