2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol

C26H25F4NO2 — CID 165015925

IUPAC2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CNCCO
InChIInChI=1S/C26H25F4NO2/c1-17-19(9-6-10-21(17)18-7-4-3-5-8-18)14-24(27)22-15-25(33-2)20(16-31-11-12-32)13-23(22)26(28,29)30/h3-10,13-15,31-32H,11-12,16H2,1-2H3/b24-14-
InChIKeyKKLHYPDTQZZEBM-OYKKKHCWSA-N
MW459.48 g/mol
LogP6.24
Rot. Bonds8

About 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol

2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol (PubChem CID 165015925) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
PubChem CID165015925
Molecular FormulaC26H25F4NO2
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CNCCO
InChIInChI=1S/C26H25F4NO2/c1-17-19(9-6-10-21(17)18-7-4-3-5-8-18)14-24(27)22-15-25(33-2)20(16-31-11-12-32)13-23(22)26(28,29)30/h3-10,13-15,31-32H,11-12,16H2,1-2H3/b24-14-
InChIKeyKKLHYPDTQZZEBM-OYKKKHCWSA-N
XLogP6.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol (CID 165015925) is 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol is COc1cc(/C(F)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CNCCO.
What is the InChIKey of 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The InChIKey is KKLHYPDTQZZEBM-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H25F4NO2/c1-17-19(9-6-10-21(17)18-7-4-3-5-8-18)14-24(27)22-15-25(33-2)20(16-31-11-12-32)13-23(22)26(28,29)30/h3-10,13-15,31-32H,11-12,16H2,1-2H3/b24-14-.
What are the key properties of 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol has a molecular weight of 459.48 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-fluoro-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol is sourced from PubChem (CID 165015925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).