2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene

C12H6F5NO2S — CID 102292298

IUPAC2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
SMILESO=[N+]([O-])CC(c1cccs1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6F5NO2S/c13-8-7(9(14)11(16)12(17)10(8)15)5(4-18(19)20)6-2-1-3-21-6/h1-3,5H,4H2
InChIKeySBOWZVTUWVCYNK-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene

2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene (PubChem CID 102292298) has the molecular formula C12H6F5NO2S and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
PubChem CID102292298
Molecular FormulaC12H6F5NO2S
Molecular Weight323.24 g/mol
Exact Mass323.00
IUPAC Name2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
SMILESO=[N+]([O-])CC(c1cccs1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6F5NO2S/c13-8-7(9(14)11(16)12(17)10(8)15)5(4-18(19)20)6-2-1-3-21-6/h1-3,5H,4H2
InChIKeySBOWZVTUWVCYNK-UHFFFAOYSA-N
XLogP3.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-((1S,2R,5S)-3-methylene-5-nitro-2-(trifluoromethyl)cyclopentyl)thiophene
CID 145453086
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
1-Fluoro-4-(2-nitro-1-phenylsulfanylethyl)benzene
CID 13956591
3-(3-Fluorophenyl)-2-nitrothiophene
CID 19069468
3-(4-Fluorophenyl)-2-nitrothiophene
CID 140975418
4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(E)-2-nitro-1-phenylethenyl]thiophene
CID 134890415
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
CID 134985423
2-(2-fluorophenyl)-5-[(E)-2-nitroethenyl]thiophene
CID 55017518

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene?
The IUPAC name of 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene (CID 102292298) is 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene is O=[N+]([O-])CC(c1cccs1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene?
The InChIKey is SBOWZVTUWVCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO2S/c13-8-7(9(14)11(16)12(17)10(8)15)5(4-18(19)20)6-2-1-3-21-6/h1-3,5H,4H2.
What are the key properties of 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene?
2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene has a molecular weight of 323.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene is sourced from PubChem (CID 102292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).