[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C24H29F3N2O2 — CID 155324948

IUPAC[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OC(CCC(F)(F)F)c2ccc(C)cc2)cc1C
InChIInChI=1S/C24H29F3N2O2/c1-6-29(5)15-28-21-14-17(3)20(13-18(21)4)23(30)31-22(11-12-24(25,26)27)19-9-7-16(2)8-10-19/h7-10,13-15,22H,6,11-12H2,1-5H3/b28-15+
InChIKeyOMURFEIXOPZDPX-RWPZCVJISA-N
MW434.50 g/mol
LogP6.46
Rot. Bonds8

About [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324948) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324948
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OC(CCC(F)(F)F)c2ccc(C)cc2)cc1C
InChIInChI=1S/C24H29F3N2O2/c1-6-29(5)15-28-21-14-17(3)20(13-18(21)4)23(30)31-22(11-12-24(25,26)27)19-9-7-16(2)8-10-19/h7-10,13-15,22H,6,11-12H2,1-5H3/b28-15+
InChIKeyOMURFEIXOPZDPX-RWPZCVJISA-N
XLogP6.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2,5-dimethyl-4-(4,4,4-trifluorobutanoyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 170655962
(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325300
4-[[ethyl(methyl)amino]methylideneamino]-N,2,5-trimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 163372580
1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324949
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
N-ethyl-N'-[4-[2-(4-ethylphenyl)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 163372451
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946
N'-[4-[2-(4-tert-butylphenyl)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170655932
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324948) is [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OC(CCC(F)(F)F)c2ccc(C)cc2)cc1C.
What is the InChIKey of [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is OMURFEIXOPZDPX-RWPZCVJISA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-6-29(5)15-28-21-14-17(3)20(13-18(21)4)23(30)31-22(11-12-24(25,26)27)19-9-7-16(2)8-10-19/h7-10,13-15,22H,6,11-12H2,1-5H3/b28-15+.
What are the key properties of [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 434.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).