2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide

C22H18F3NO2 — CID 118562701

IUPAC2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide
SMILESO=C(NOCCCCc1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c23-22(24,25)21(27)26-28-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13H2,(H,26,27)
InChIKeyQNFGRQSPHZFVMZ-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.52
Rot. Bonds6

About 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide

2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide (PubChem CID 118562701) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide
PubChem CID118562701
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide
SMILESO=C(NOCCCCc1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c23-22(24,25)21(27)26-28-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13H2,(H,26,27)
InChIKeyQNFGRQSPHZFVMZ-UHFFFAOYSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide (CID 118562701) is 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide is O=C(NOCCCCc1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide?
The InChIKey is QNFGRQSPHZFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2/c23-22(24,25)21(27)26-28-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13H2,(H,26,27).
What are the key properties of 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide?
2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide has a molecular weight of 385.39 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-pyren-1-ylbutoxy)acetamide is sourced from PubChem (CID 118562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).