4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one

C24H22F3NO2 — CID 143928953

IUPAC4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one
SMILESCC(=O)/C(=N\c1cccc(C(F)(F)F)c1)c1ccccc1C.Cc1ccc(O)cc1
InChIInChI=1S/C17H14F3NO.C7H8O/c1-11-6-3-4-9-15(11)16(12(2)22)21-14-8-5-7-13(10-14)17(18,19)20;1-6-2-4-7(8)5-3-6/h3-10H,1-2H3;2-5,8H,1H3/b21-16+;
InChIKeyUHAUBYWVUURDSS-JEBHESKQSA-N
MW413.44 g/mol
LogP6.42
Rot. Bonds3

About 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one

4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one (PubChem CID 143928953) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one.

Molecular Properties

Compound Name4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one
PubChem CID143928953
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one
SMILESCC(=O)/C(=N\c1cccc(C(F)(F)F)c1)c1ccccc1C.Cc1ccc(O)cc1
InChIInChI=1S/C17H14F3NO.C7H8O/c1-11-6-3-4-9-15(11)16(12(2)22)21-14-8-5-7-13(10-14)17(18,19)20;1-6-2-4-7(8)5-3-6/h3-10H,1-2H3;2-5,8H,1H3/b21-16+;
InChIKeyUHAUBYWVUURDSS-JEBHESKQSA-N
XLogP6.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
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2-methyl-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9220913
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1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
(2-fluoro-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970263
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene
CID 142136149
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
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dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667

Frequently Asked Questions

What is the IUPAC name of 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one?
The IUPAC name of 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one (CID 143928953) is 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one.
What is the SMILES notation for 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one?
The canonical SMILES for 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one is CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)c1ccccc1C.Cc1ccc(O)cc1.
What is the InChIKey of 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one?
The InChIKey is UHAUBYWVUURDSS-JEBHESKQSA-N. The full InChI is InChI=1S/C17H14F3NO.C7H8O/c1-11-6-3-4-9-15(11)16(12(2)22)21-14-8-5-7-13(10-14)17(18,19)20;1-6-2-4-7(8)5-3-6/h3-10H,1-2H3;2-5,8H,1H3/b21-16+;.
What are the key properties of 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one?
4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one has a molecular weight of 413.44 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylphenol;1-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]iminopropan-2-one is sourced from PubChem (CID 143928953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).