2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide

C20H28F3NO — CID 139250958

IUPAC2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide
SMILESC/C=C/[C@H](CCc1ccccc1)N(CCCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO/c1-3-5-6-10-16-24(19(25)20(21,22)23)18(11-4-2)15-14-17-12-8-7-9-13-17/h4,7-9,11-13,18H,3,5-6,10,14-16H2,1-2H3/b11-4+/t18-/m1/s1
InChIKeyFGULIAIBKZITNK-PPCLGBEZSA-N
MW355.44 g/mol
LogP5.54
Rot. Bonds10

About 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide

2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide (PubChem CID 139250958) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide
PubChem CID139250958
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide
SMILESC/C=C/[C@H](CCc1ccccc1)N(CCCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO/c1-3-5-6-10-16-24(19(25)20(21,22)23)18(11-4-2)15-14-17-12-8-7-9-13-17/h4,7-9,11-13,18H,3,5-6,10,14-16H2,1-2H3/b11-4+/t18-/m1/s1
InChIKeyFGULIAIBKZITNK-PPCLGBEZSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
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CID 732130

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide (CID 139250958) is 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide is C/C=C/[C@H](CCc1ccccc1)N(CCCCCC)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide?
The InChIKey is FGULIAIBKZITNK-PPCLGBEZSA-N. The full InChI is InChI=1S/C20H28F3NO/c1-3-5-6-10-16-24(19(25)20(21,22)23)18(11-4-2)15-14-17-12-8-7-9-13-17/h4,7-9,11-13,18H,3,5-6,10,14-16H2,1-2H3/b11-4+/t18-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide?
2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide has a molecular weight of 355.44 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide is sourced from PubChem (CID 139250958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).