1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene

C20H23F3O2 — CID 159790830

IUPAC1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H23F3O2/c1-4-24-19(25-5-2)18-10-9-16(11-14(18)3)12-15-7-6-8-17(13-15)20(21,22)23/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyJCPNWDZWJJMGDR-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.68
Rot. Bonds7

About 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene

1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 159790830) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID159790830
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H23F3O2/c1-4-24-19(25-5-2)18-10-9-16(11-14(18)3)12-15-7-6-8-17(13-15)20(21,22)23/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyJCPNWDZWJJMGDR-UHFFFAOYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene (CID 159790830) is 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene is CCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is JCPNWDZWJJMGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-4-24-19(25-5-2)18-10-9-16(11-14(18)3)12-15-7-6-8-17(13-15)20(21,22)23/h6-11,13,19H,4-5,12H2,1-3H3.
What are the key properties of 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 352.40 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 159790830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).