2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide

C19H26F3NOS — CID 87975518

IUPAC2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide
SMILESCCC/C=C(\c1ccc(C(C)C)cc1)N(CCSC)C(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NOS/c1-5-6-7-17(16-10-8-15(9-11-16)14(2)3)23(12-13-25-4)18(24)19(20,21)22/h7-11,14H,5-6,12-13H2,1-4H3/b17-7+
InChIKeyCFFQTOHKRVUZFT-REZTVBANSA-N
MW373.48 g/mol
LogP5.70
Rot. Bonds8

About 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide

2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide (PubChem CID 87975518) has the molecular formula C19H26F3NOS and a molecular weight of 373.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide
PubChem CID87975518
Molecular FormulaC19H26F3NOS
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide
SMILESCCC/C=C(\c1ccc(C(C)C)cc1)N(CCSC)C(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NOS/c1-5-6-7-17(16-10-8-15(9-11-16)14(2)3)23(12-13-25-4)18(24)19(20,21)22/h7-11,14H,5-6,12-13H2,1-4H3/b17-7+
InChIKeyCFFQTOHKRVUZFT-REZTVBANSA-N
XLogP5.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide (CID 87975518) is 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide is CCC/C=C(\c1ccc(C(C)C)cc1)N(CCSC)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide?
The InChIKey is CFFQTOHKRVUZFT-REZTVBANSA-N. The full InChI is InChI=1S/C19H26F3NOS/c1-5-6-7-17(16-10-8-15(9-11-16)14(2)3)23(12-13-25-4)18(24)19(20,21)22/h7-11,14H,5-6,12-13H2,1-4H3/b17-7+.
What are the key properties of 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide?
2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide has a molecular weight of 373.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-methylsulfanylethyl)-N-[(E)-1-(4-propan-2-ylphenyl)pent-1-enyl]acetamide is sourced from PubChem (CID 87975518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).