[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium

C24H22BrF3NO2S+ — CID 142049324

IUPAC[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium
SMILESC/C(=C\C(=C/[NH3+])c1sccc1-c1cc(Br)ccc1OCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C24H21BrF3NO2S/c1-15(23(30)24(26,27)28)11-17(13-29)22-19(9-10-32-22)20-12-18(25)7-8-21(20)31-14-16-5-3-2-4-6-16/h2-13,23,30H,14,29H2,1H3/p+1/b15-11+,17-13+
InChIKeySCMABULUQKUHLP-VZOKDOFJSA-O
MW525.41 g/mol
LogP6.21
Rot. Bonds7

About [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium

[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium (PubChem CID 142049324) has the molecular formula C24H22BrF3NO2S+ and a molecular weight of 525.41 g/mol. Its IUPAC name is [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium.

Molecular Properties

Compound Name[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium
PubChem CID142049324
Molecular FormulaC24H22BrF3NO2S+
Molecular Weight525.41 g/mol
Exact Mass524.05
IUPAC Name[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium
SMILESC/C(=C\C(=C/[NH3+])c1sccc1-c1cc(Br)ccc1OCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C24H21BrF3NO2S/c1-15(23(30)24(26,27)28)11-17(13-29)22-19(9-10-32-22)20-12-18(25)7-8-21(20)31-14-16-5-3-2-4-6-16/h2-13,23,30H,14,29H2,1H3/p+1/b15-11+,17-13+
InChIKeySCMABULUQKUHLP-VZOKDOFJSA-O
XLogP6.21
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
CID 10166349
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
CID 160603869
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
1-[4-(5-bromo-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3334152
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 149470413
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium?
The IUPAC name of [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium (CID 142049324) is [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium.
What is the SMILES notation for [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium?
The canonical SMILES for [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium is C/C(=C\C(=C/[NH3+])c1sccc1-c1cc(Br)ccc1OCc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium?
The InChIKey is SCMABULUQKUHLP-VZOKDOFJSA-O. The full InChI is InChI=1S/C24H21BrF3NO2S/c1-15(23(30)24(26,27)28)11-17(13-29)22-19(9-10-32-22)20-12-18(25)7-8-21(20)31-14-16-5-3-2-4-6-16/h2-13,23,30H,14,29H2,1H3/p+1/b15-11+,17-13+.
What are the key properties of [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium?
[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium has a molecular weight of 525.41 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium is sourced from PubChem (CID 142049324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).