1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol

C24H29F4NO — CID 129274700

IUPAC1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol
SMILESCCCCC(C)/C=N/c1cc(CC)c(C(O)(c2cccc(F)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H29F4NO/c1-5-7-9-16(3)15-29-22-13-18(6-2)21(12-17(22)4)23(30,24(26,27)28)19-10-8-11-20(25)14-19/h8,10-16,30H,5-7,9H2,1-4H3/b29-15+
InChIKeyLNUSSQIGAHFODQ-WKULSOCRSA-N
MW423.49 g/mol
LogP7.02
Rot. Bonds8

About 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol

1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol (PubChem CID 129274700) has the molecular formula C24H29F4NO and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol
PubChem CID129274700
Molecular FormulaC24H29F4NO
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC Name1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol
SMILESCCCCC(C)/C=N/c1cc(CC)c(C(O)(c2cccc(F)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H29F4NO/c1-5-7-9-16(3)15-29-22-13-18(6-2)21(12-17(22)4)23(30,24(26,27)28)19-10-8-11-20(25)14-19/h8,10-16,30H,5-7,9H2,1-4H3/b29-15+
InChIKeyLNUSSQIGAHFODQ-WKULSOCRSA-N
XLogP7.02
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol?
The IUPAC name of 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol (CID 129274700) is 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol is CCCCC(C)/C=N/c1cc(CC)c(C(O)(c2cccc(F)c2)C(F)(F)F)cc1C.
What is the InChIKey of 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol?
The InChIKey is LNUSSQIGAHFODQ-WKULSOCRSA-N. The full InChI is InChI=1S/C24H29F4NO/c1-5-7-9-16(3)15-29-22-13-18(6-2)21(12-17(22)4)23(30,24(26,27)28)19-10-8-11-20(25)14-19/h8,10-16,30H,5-7,9H2,1-4H3/b29-15+.
What are the key properties of 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol?
1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol has a molecular weight of 423.49 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-methyl-4-(2-methylhexylideneamino)phenyl]-2,2,2-trifluoro-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 129274700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).