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

C17H20F3NOS — CID 59280912

IUPACN-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cccc(SCC2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C17H20F3NOS/c18-17(19,20)16(22)21-10-4-8-13-7-3-9-15(11-13)23-12-14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6,10,12H2,(H,21,22)/b8-4+
InChIKeySNKIMVIFDUIATD-XBXARRHUSA-N
MW343.41 g/mol
LogP4.66
Rot. Bonds6

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

N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 59280912) has the molecular formula C17H20F3NOS and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID59280912
Molecular FormulaC17H20F3NOS
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cccc(SCC2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C17H20F3NOS/c18-17(19,20)16(22)21-10-4-8-13-7-3-9-15(11-13)23-12-14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6,10,12H2,(H,21,22)/b8-4+
InChIKeySNKIMVIFDUIATD-XBXARRHUSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 846730
N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
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N-benzyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2579184
N-(ethylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591998
2-methyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 2192711
N-[2-(benzylthio)ethyl]-2-(phenylthio)acetamide
CID 2283311
2-[(4-methylphenyl)sulfanyl]-N-(2-methylpropyl)propanamide
CID 2942383
4-[3-(Trifluoromethyl)phenyl]sulfanylazetidin-2-one
CID 118526787
2-(4-methylphenylthio)-N-prop-2-enylacetamide
CID 2890850
N-allyl-2-[(4-methylphenyl)sulfanyl]propanamide
CID 2942837
(2E)-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]prop-2-enamide
CID 2278821
N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 53328757

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (CID 59280912) is N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is O=C(NC/C=C/c1cccc(SCC2CCCC2)c1)C(F)(F)F.
What is the InChIKey of N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is SNKIMVIFDUIATD-XBXARRHUSA-N. The full InChI is InChI=1S/C17H20F3NOS/c18-17(19,20)16(22)21-10-4-8-13-7-3-9-15(11-13)23-12-14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6,10,12H2,(H,21,22)/b8-4+.
What are the key properties of N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 343.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).