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

C21H30F3NO — CID 139250996

IUPAC2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide
SMILESCC/C=C/[C@@H](CCc1ccccc1)N(CCCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO/c1-3-5-7-11-17-25(20(26)21(22,23)24)19(14-6-4-2)16-15-18-12-9-8-10-13-18/h6,8-10,12-14,19H,3-5,7,11,15-17H2,1-2H3/b14-6+/t19-/m0/s1
InChIKeyCNQDNXYQWWLWKA-CXPVQLEGSA-N
MW369.47 g/mol
LogP5.93
Rot. Bonds11

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

2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide (PubChem CID 139250996) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide
PubChem CID139250996
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide
SMILESCC/C=C/[C@@H](CCc1ccccc1)N(CCCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO/c1-3-5-7-11-17-25(20(26)21(22,23)24)19(14-6-4-2)16-15-18-12-9-8-10-13-18/h6,8-10,12-14,19H,3-5,7,11,15-17H2,1-2H3/b14-6+/t19-/m0/s1
InChIKeyCNQDNXYQWWLWKA-CXPVQLEGSA-N
XLogP5.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.93
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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CID 21133880
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,3R)-1-phenylhept-4-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide (CID 139250996) is 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide is CC/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,3R)-1-phenylhept-4-en-3-yl]acetamide?
The InChIKey is CNQDNXYQWWLWKA-CXPVQLEGSA-N. The full InChI is InChI=1S/C21H30F3NO/c1-3-5-7-11-17-25(20(26)21(22,23)24)19(14-6-4-2)16-15-18-12-9-8-10-13-18/h6,8-10,12-14,19H,3-5,7,11,15-17H2,1-2H3/b14-6+/t19-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide?
2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 5.93, 11 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,3R)-1-phenylhept-4-en-3-yl]acetamide is sourced from PubChem (CID 139250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).