3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid

C25H24F3NO4 — CID 123258613

IUPAC3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(OCCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23NO2.C2HF3O2/c24-23(25)21-11-6-10-20(17-21)19-12-14-22(15-13-19)26-16-5-4-9-18-7-2-1-3-8-18;3-2(4,5)1(6)7/h1-3,6-8,10-15,17H,4-5,9,16H2,(H2,24,25);(H,6,7)
InChIKeyORIMAUQTCQPVJS-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.49
Rot. Bonds8

About 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 123258613) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID123258613
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(OCCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23NO2.C2HF3O2/c24-23(25)21-11-6-10-20(17-21)19-12-14-22(15-13-19)26-16-5-4-9-18-7-2-1-3-8-18;3-2(4,5)1(6)7/h1-3,6-8,10-15,17H,4-5,9,16H2,(H2,24,25);(H,6,7)
InChIKeyORIMAUQTCQPVJS-UHFFFAOYSA-N
XLogP5.49
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[methyl(2-phenylethyl)amino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629597
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 162324107
3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629555
4-(4-phenylbutoxy)benzamide
CID 11963163
4-(5-phenylpentoxy)benzamide
CID 142267536
4-[4-[5-(3-fluorophenyl)pentoxy]phenyl]benzamide
CID 58276440
3-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]benzamide
CID 58276651
3-(2-phenylethoxy)benzamide
CID 17135006
3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123297281
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 123258613) is 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(-c2ccc(OCCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ORIMAUQTCQPVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2.C2HF3O2/c24-23(25)21-11-6-10-20(17-21)19-12-14-22(15-13-19)26-16-5-4-9-18-7-2-1-3-8-18;3-2(4,5)1(6)7/h1-3,6-8,10-15,17H,4-5,9,16H2,(H2,24,25);(H,6,7).
What are the key properties of 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123258613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).