2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol

C26H25F4NO2 — CID 167005406

IUPAC2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CNCCO
InChIInChI=1S/C26H25F4NO2/c1-33-25-15-20(24(26(28,29)30)14-21(25)17-31-12-13-32)11-10-19-8-5-9-22(23(19)16-27)18-6-3-2-4-7-18/h2-11,14-15,31-32H,12-13,16-17H2,1H3/b11-10+
InChIKeyYKMBFERCMVGJPF-ZHACJKMWSA-N
MW459.48 g/mol
LogP6.10
Rot. Bonds9

About 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol

2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol (PubChem CID 167005406) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
PubChem CID167005406
Molecular FormulaC26H25F4NO2
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CNCCO
InChIInChI=1S/C26H25F4NO2/c1-33-25-15-20(24(26(28,29)30)14-21(25)17-31-12-13-32)11-10-19-8-5-9-22(23(19)16-27)18-6-3-2-4-7-18/h2-11,14-15,31-32H,12-13,16-17H2,1H3/b11-10+
InChIKeyYKMBFERCMVGJPF-ZHACJKMWSA-N
XLogP6.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 56.10
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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Related Compounds

(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
CID 160905765
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-N-(naphthalen-1-ylmethyl)ethanamine
CID 166130267
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 170290544
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
2-[(5-tert-butyl-2-methoxyphenyl)methylamino]ethanol
CID 94687236
2-[2-[(4,5-dimethoxy-2-phenylphenyl)methylamino]ethoxy]ethanol
CID 119111857
2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol (CID 167005406) is 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol is COc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CNCCO.
What is the InChIKey of 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The InChIKey is YKMBFERCMVGJPF-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H25F4NO2/c1-33-25-15-20(24(26(28,29)30)14-21(25)17-31-12-13-32)11-10-19-8-5-9-22(23(19)16-27)18-6-3-2-4-7-18/h2-11,14-15,31-32H,12-13,16-17H2,1H3/b11-10+.
What are the key properties of 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol?
2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol has a molecular weight of 459.48 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol is sourced from PubChem (CID 167005406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).