1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one

C22H32F3NO — CID 143970442

IUPAC1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCC(CCC(C)/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C22H32F3NO/c1-7-9-18(21(4,5)6)13-12-15(2)26-20(16(3)27)17-10-8-11-19(14-17)22(23,24)25/h8,10-11,14-15,18H,7,9,12-13H2,1-6H3/b26-20+
InChIKeyGSYAHYITGLNVGL-LHLOQNFPSA-N
MW383.50 g/mol
LogP6.71
Rot. Bonds8

About 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one

1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 143970442) has the molecular formula C22H32F3NO and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID143970442
Molecular FormulaC22H32F3NO
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCC(CCC(C)/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C22H32F3NO/c1-7-9-18(21(4,5)6)13-12-15(2)26-20(16(3)27)17-10-8-11-19(14-17)22(23,24)25/h8,10-11,14-15,18H,7,9,12-13H2,1-6H3/b26-20+
InChIKeyGSYAHYITGLNVGL-LHLOQNFPSA-N
XLogP6.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one (CID 143970442) is 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one is CCCC(CCC(C)/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is GSYAHYITGLNVGL-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H32F3NO/c1-7-9-18(21(4,5)6)13-12-15(2)26-20(16(3)27)17-10-8-11-19(14-17)22(23,24)25/h8,10-11,14-15,18H,7,9,12-13H2,1-6H3/b26-20+.
What are the key properties of 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one?
1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 383.50 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 143970442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).