N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide

C19H21F6NOS — CID 59280853

IUPACN-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H21F6NOS/c20-18(21,22)15-9-14(7-4-8-26-17(27)19(23,24)25)10-16(11-15)28-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,26,27)/b7-4+
InChIKeyJIMJQWQBKRDUQH-QPJJXVBHSA-N
MW425.44 g/mol
LogP6.07
Rot. Bonds6

About N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide

N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 59280853) has the molecular formula C19H21F6NOS and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID59280853
Molecular FormulaC19H21F6NOS
Molecular Weight425.44 g/mol
Exact Mass425.12
IUPAC NameN-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H21F6NOS/c20-18(21,22)15-9-14(7-4-8-26-17(27)19(23,24)25)10-16(11-15)28-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,26,27)/b7-4+
InChIKeyJIMJQWQBKRDUQH-QPJJXVBHSA-N
XLogP6.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2579184
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CID 4877543
N-(2-Benzylsulfanyl-ethyl)-3-phenylsulfanyl-propionamide
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N-[2-(benzylthio)ethyl]-2-(phenylthio)acetamide
CID 2283311
N-{2-[(3-methylbenzyl)thio]ethyl}-3-(phenylthio)propanamide
CID 2289761
4-[3,5-Bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one
CID 118526534
N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine
CID 166632722
3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 3723972
(2E)-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]prop-2-enamide
CID 2278821
2-[bis(4-fluorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 26641401
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 45138265

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide (CID 59280853) is N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is O=C(NC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is JIMJQWQBKRDUQH-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H21F6NOS/c20-18(21,22)15-9-14(7-4-8-26-17(27)19(23,24)25)10-16(11-15)28-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,26,27)/b7-4+.
What are the key properties of N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 425.44 g/mol, XLogP of 6.07, 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)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59280853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).