2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline

C27H30F3NO2 — CID 58007788

IUPAC2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCC(CC)Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCc1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-3-23(4-2)32-26-17-14-22(21-12-15-24(16-13-21)33-27(28,29)30)19-25(26)31-18-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-17,19,23,31H,3-4,8,11,18H2,1-2H3
InChIKeyGYVXMIUZDOKJAN-UHFFFAOYSA-N
MW457.54 g/mol
LogP7.86
Rot. Bonds11

About 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline

2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58007788) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58007788
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCC(CC)Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCc1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-3-23(4-2)32-26-17-14-22(21-12-15-24(16-13-21)33-27(28,29)30)19-25(26)31-18-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-17,19,23,31H,3-4,8,11,18H2,1-2H3
InChIKeyGYVXMIUZDOKJAN-UHFFFAOYSA-N
XLogP7.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.86
H-Bond Donors ≤ 51
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 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline (CID 58007788) is 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline is CCC(CC)Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCc1ccccc1.
What is the InChIKey of 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is GYVXMIUZDOKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-3-23(4-2)32-26-17-14-22(21-12-15-24(16-13-21)33-27(28,29)30)19-25(26)31-18-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-17,19,23,31H,3-4,8,11,18H2,1-2H3.
What are the key properties of 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 457.54 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58007788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).