1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone

C30H42F3NO2 — CID 18319035

IUPAC1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCCCN(C)CCOc1ccc(C(=O)C(F)(F)F)cc1Cc1ccccc1
InChIInChI=1S/C30H42F3NO2/c1-3-4-5-6-7-8-9-10-11-15-20-34(2)21-22-36-28-19-18-26(29(35)30(31,32)33)24-27(28)23-25-16-13-12-14-17-25/h12-14,16-19,24H,3-11,15,20-23H2,1-2H3
InChIKeyOEUXPVZIRZKTPX-UHFFFAOYSA-N
MW505.67 g/mol
LogP8.25
Rot. Bonds18

About 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone

1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone (PubChem CID 18319035) has the molecular formula C30H42F3NO2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone
PubChem CID18319035
Molecular FormulaC30H42F3NO2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCCCN(C)CCOc1ccc(C(=O)C(F)(F)F)cc1Cc1ccccc1
InChIInChI=1S/C30H42F3NO2/c1-3-4-5-6-7-8-9-10-11-15-20-34(2)21-22-36-28-19-18-26(29(35)30(31,32)33)24-27(28)23-25-16-13-12-14-17-25/h12-14,16-19,24H,3-11,15,20-23H2,1-2H3
InChIKeyOEUXPVZIRZKTPX-UHFFFAOYSA-N
XLogP8.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone (CID 18319035) is 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone is CCCCCCCCCCCCN(C)CCOc1ccc(C(=O)C(F)(F)F)cc1Cc1ccccc1.
What is the InChIKey of 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is OEUXPVZIRZKTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3NO2/c1-3-4-5-6-7-8-9-10-11-15-20-34(2)21-22-36-28-19-18-26(29(35)30(31,32)33)24-27(28)23-25-16-13-12-14-17-25/h12-14,16-19,24H,3-11,15,20-23H2,1-2H3.
What are the key properties of 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone?
1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 505.67 g/mol, XLogP of 8.25, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 18319035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).