[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol

C25H30F3NO2 — CID 140961471

IUPAC[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol
SMILES[2H]C([2H])(O)c1ccc(/C(C)=N/COc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC
InChIInChI=1S/C25H30F3NO2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28/h9-14,19,30H,3-8,15-16H2,1-2H3/b29-17+/i15D2
InChIKeyMMPKTUQXCJEQAS-CACJLCAYSA-N
MW435.53 g/mol
LogP6.65
Rot. Bonds7

About [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol

[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol (PubChem CID 140961471) has the molecular formula C25H30F3NO2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol.

Molecular Properties

Compound Name[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol
PubChem CID140961471
Molecular FormulaC25H30F3NO2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol
SMILES[2H]C([2H])(O)c1ccc(/C(C)=N/COc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC
InChIInChI=1S/C25H30F3NO2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28/h9-14,19,30H,3-8,15-16H2,1-2H3/b29-17+/i15D2
InChIKeyMMPKTUQXCJEQAS-CACJLCAYSA-N
XLogP6.65
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol?
The IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol (CID 140961471) is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol.
What is the SMILES notation for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol?
The canonical SMILES for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol is [2H]C([2H])(O)c1ccc(/C(C)=N/COc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC.
What is the InChIKey of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol?
The InChIKey is MMPKTUQXCJEQAS-CACJLCAYSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28/h9-14,19,30H,3-8,15-16H2,1-2H3/b29-17+/i15D2.
What are the key properties of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol?
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol has a molecular weight of 435.53 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol is sourced from PubChem (CID 140961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).