2-methyl-3-nitro-5-(trifluoromethyl)thiophene

C6H4F3NO2S — CID 126618465

IUPAC2-methyl-3-nitro-5-(trifluoromethyl)thiophene
SMILESCc1sc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4F3NO2S/c1-3-4(10(11)12)2-5(13-3)6(7,8)9/h2H,1H3
InChIKeyOKHBDFCJPFSCER-UHFFFAOYSA-N
MW211.16 g/mol
LogP2.98
Rot. Bonds1

About 2-methyl-3-nitro-5-(trifluoromethyl)thiophene

2-methyl-3-nitro-5-(trifluoromethyl)thiophene (PubChem CID 126618465) has the molecular formula C6H4F3NO2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-methyl-3-nitro-5-(trifluoromethyl)thiophene
PubChem CID126618465
Molecular FormulaC6H4F3NO2S
Molecular Weight211.16 g/mol
Exact Mass210.99
IUPAC Name2-methyl-3-nitro-5-(trifluoromethyl)thiophene
SMILESCc1sc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4F3NO2S/c1-3-4(10(11)12)2-5(13-3)6(7,8)9/h2H,1H3
InChIKeyOKHBDFCJPFSCER-UHFFFAOYSA-N
XLogP2.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-(trifluoromethyl)thiophene?
The IUPAC name of 2-methyl-3-nitro-5-(trifluoromethyl)thiophene (CID 126618465) is 2-methyl-3-nitro-5-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-methyl-3-nitro-5-(trifluoromethyl)thiophene?
The canonical SMILES for 2-methyl-3-nitro-5-(trifluoromethyl)thiophene is Cc1sc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-5-(trifluoromethyl)thiophene?
The InChIKey is OKHBDFCJPFSCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S/c1-3-4(10(11)12)2-5(13-3)6(7,8)9/h2H,1H3.
What are the key properties of 2-methyl-3-nitro-5-(trifluoromethyl)thiophene?
2-methyl-3-nitro-5-(trifluoromethyl)thiophene has a molecular weight of 211.16 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-(trifluoromethyl)thiophene is sourced from PubChem (CID 126618465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).