3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene

C11H6F3NO2S — CID 18925417

IUPAC3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene
SMILESO=[N+]([O-])c1ccsc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)8-3-1-7(2-4-8)10-9(15(16)17)5-6-18-10/h1-6H
InChIKeyKAOMFMQPNGJJFB-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.34
Rot. Bonds2

About 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene

3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene (PubChem CID 18925417) has the molecular formula C11H6F3NO2S and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene.

Molecular Properties

Compound Name3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene
PubChem CID18925417
Molecular FormulaC11H6F3NO2S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene
SMILESO=[N+]([O-])c1ccsc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)8-3-1-7(2-4-8)10-9(15(16)17)5-6-18-10/h1-6H
InChIKeyKAOMFMQPNGJJFB-UHFFFAOYSA-N
XLogP4.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.34
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 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene?
The IUPAC name of 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene (CID 18925417) is 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene.
What is the SMILES notation for 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene?
The canonical SMILES for 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene is O=[N+]([O-])c1ccsc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene?
The InChIKey is KAOMFMQPNGJJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)8-3-1-7(2-4-8)10-9(15(16)17)5-6-18-10/h1-6H.
What are the key properties of 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene?
3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene has a molecular weight of 273.24 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-(trifluoromethyl)phenyl]thiophene is sourced from PubChem (CID 18925417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).