4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene

C21H18F3NO2S — CID 144794863

IUPAC4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
SMILESCc1cc(Cc2csc(-c3c(F)cc(F)cc3F)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C21H18F3NO2S/c1-12-6-16(13(2)5-15(12)3-4-25(26)27)7-14-8-20(28-11-14)21-18(23)9-17(22)10-19(21)24/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyVGJSWIRMTBJHHL-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.86
Rot. Bonds6

About 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene

4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene (PubChem CID 144794863) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene.

Molecular Properties

Compound Name4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
PubChem CID144794863
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
SMILESCc1cc(Cc2csc(-c3c(F)cc(F)cc3F)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C21H18F3NO2S/c1-12-6-16(13(2)5-15(12)3-4-25(26)27)7-14-8-20(28-11-14)21-18(23)9-17(22)10-19(21)24/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyVGJSWIRMTBJHHL-UHFFFAOYSA-N
XLogP5.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.86
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

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
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
2-[4-[[5-(2,4-Difluorophenyl)thiophen-3-yl]methyl]-2,5-dimethylphenyl]ethanamine
CID 144794912
bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-lambda5-phosphane
CID 156636053
2-[2-Nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
CID 102292298
2-(Cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794626
2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene
CID 144794733
2-(1,2,2a,3,8,8a-Hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794778
5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene
CID 144795041
4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
CID 144795049
2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 163844626
2-[1-(3,4-Dimethylphenyl)-2-nitroethyl]thiophene
CID 57381349

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene?
The IUPAC name of 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene (CID 144794863) is 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene.
What is the SMILES notation for 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene?
The canonical SMILES for 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene is Cc1cc(Cc2csc(-c3c(F)cc(F)cc3F)c2)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene?
The InChIKey is VGJSWIRMTBJHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-12-6-16(13(2)5-15(12)3-4-25(26)27)7-14-8-20(28-11-14)21-18(23)9-17(22)10-19(21)24/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene?
4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene has a molecular weight of 405.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene is sourced from PubChem (CID 144794863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).