2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C24H31F3N2O2 — CID 3046194

IUPAC2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N2O2/c1-3-4-5-6-14-28-21-10-12-22(13-11-21)31-17-23(30)29-18(2)15-19-8-7-9-20(16-19)24(25,26)27/h7-13,16,18,28H,3-6,14-15,17H2,1-2H3,(H,29,30)
InChIKeySXEKPKPWUPYOCU-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.82
Rot. Bonds12

About 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 3046194) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID3046194
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N2O2/c1-3-4-5-6-14-28-21-10-12-22(13-11-21)31-17-23(30)29-18(2)15-19-8-7-9-20(16-19)24(25,26)27/h7-13,16,18,28H,3-6,14-15,17H2,1-2H3,(H,29,30)
InChIKeySXEKPKPWUPYOCU-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 3046194) is 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CCCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is SXEKPKPWUPYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-3-4-5-6-14-28-21-10-12-22(13-11-21)31-17-23(30)29-18(2)15-19-8-7-9-20(16-19)24(25,26)27/h7-13,16,18,28H,3-6,14-15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 436.52 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 3046194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).