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

C22H27F3N2O2 — CID 3046192

IUPAC2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-3-4-12-26-19-8-10-20(11-9-19)29-15-21(28)27-16(2)13-17-6-5-7-18(14-17)22(23,24)25/h5-11,14,16,26H,3-4,12-13,15H2,1-2H3,(H,27,28)
InChIKeyMOZKNIFSZWGYBW-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.04
Rot. Bonds10

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

2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 3046192) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID3046192
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-3-4-12-26-19-8-10-20(11-9-19)29-15-21(28)27-16(2)13-17-6-5-7-18(14-17)22(23,24)25/h5-11,14,16,26H,3-4,12-13,15H2,1-2H3,(H,27,28)
InChIKeyMOZKNIFSZWGYBW-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.04
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-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 3046192) is 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CCCCNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is MOZKNIFSZWGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-3-4-12-26-19-8-10-20(11-9-19)29-15-21(28)27-16(2)13-17-6-5-7-18(14-17)22(23,24)25/h5-11,14,16,26H,3-4,12-13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 3046192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).