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

C18H22F3NOS — CID 59280944

IUPACN-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cccc(SCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H22F3NOS/c19-18(20,21)17(23)22-11-5-9-14-8-4-10-16(12-14)24-13-15-6-2-1-3-7-15/h4-5,8-10,12,15H,1-3,6-7,11,13H2,(H,22,23)/b9-5+
InChIKeyCLRTZASJIGNCGV-WEVVVXLNSA-N
MW357.44 g/mol
LogP5.05
Rot. Bonds6

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

N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 59280944) has the molecular formula C18H22F3NOS and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID59280944
Molecular FormulaC18H22F3NOS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC NameN-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cccc(SCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H22F3NOS/c19-18(20,21)17(23)22-11-5-9-14-8-4-10-16(12-14)24-13-15-6-2-1-3-7-15/h4-5,8-10,12,15H,1-3,6-7,11,13H2,(H,22,23)/b9-5+
InChIKeyCLRTZASJIGNCGV-WEVVVXLNSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-benzyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (CID 59280944) is N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is O=C(NC/C=C/c1cccc(SCC2CCCCC2)c1)C(F)(F)F.
What is the InChIKey of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is CLRTZASJIGNCGV-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22F3NOS/c19-18(20,21)17(23)22-11-5-9-14-8-4-10-16(12-14)24-13-15-6-2-1-3-7-15/h4-5,8-10,12,15H,1-3,6-7,11,13H2,(H,22,23)/b9-5+.
What are the key properties of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-[3-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 357.44 g/mol, XLogP of 5.05, 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-(cyclohexylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).