1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene

C24H25F4NO2S — CID 144794752

IUPAC1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
SMILESC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F4NO2S/c1-5-23(19-6-7-22(25)21(13-19)24(26,27)28)32-14-15(2)10-20-12-16(3)18(11-17(20)4)8-9-29(30)31/h5-7,11-14H,8-10H2,1-4H3/b15-14+,23-5-
InChIKeyQJOGYARUYLXHFX-QLXVESJUSA-N
MW467.53 g/mol
LogP7.52
Rot. Bonds8

About 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene

1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene (PubChem CID 144794752) has the molecular formula C24H25F4NO2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
PubChem CID144794752
Molecular FormulaC24H25F4NO2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
SMILESC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F4NO2S/c1-5-23(19-6-7-22(25)21(13-19)24(26,27)28)32-14-15(2)10-20-12-16(3)18(11-17(20)4)8-9-29(30)31/h5-7,11-14H,8-10H2,1-4H3/b15-14+,23-5-
InChIKeyQJOGYARUYLXHFX-QLXVESJUSA-N
XLogP7.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
CID 132568471
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
CID 134952385
4'-Fluoro-3,3',5-trimethyl-2-(3-nitropropyl)-1,1'-biphenyl
CID 54040361
1-Fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene
CID 144794603
1-[(E)-3-[(Z)-1-[4-fluoro-2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
CID 144794627
2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine
CID 144794796
4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
3-[1-(2-fluorophenyl)-2-nitroethyl]-6-methyl-1H-indene
CID 159480545
[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene
CID 176610594
1-tert-butyl-4-[[(1S)-2-nitro-1-phenylethyl]sulfanylmethyl]benzene
CID 101566035
[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene
CID 132568469

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene?
The IUPAC name of 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene (CID 144794752) is 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene.
What is the SMILES notation for 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene?
The canonical SMILES for 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene is C/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene?
The InChIKey is QJOGYARUYLXHFX-QLXVESJUSA-N. The full InChI is InChI=1S/C24H25F4NO2S/c1-5-23(19-6-7-22(25)21(13-19)24(26,27)28)32-14-15(2)10-20-12-16(3)18(11-17(20)4)8-9-29(30)31/h5-7,11-14H,8-10H2,1-4H3/b15-14+,23-5-.
What are the key properties of 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene?
1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene has a molecular weight of 467.53 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene is sourced from PubChem (CID 144794752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).