2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene

C14H12FNO2S — CID 55016458

IUPAC2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene
SMILESCC/C(=C\c1ccc(-c2ccc(F)cc2)s1)[N+](=O)[O-]
InChIInChI=1S/C14H12FNO2S/c1-2-12(16(17)18)9-13-7-8-14(19-13)10-3-5-11(15)6-4-10/h3-9H,2H2,1H3/b12-9+
InChIKeyOZDBPVHGVYUODA-FMIVXFBMSA-N
MW277.32 g/mol
LogP4.58
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene

2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene (PubChem CID 55016458) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene
PubChem CID55016458
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene
SMILESCC/C(=C\c1ccc(-c2ccc(F)cc2)s1)[N+](=O)[O-]
InChIInChI=1S/C14H12FNO2S/c1-2-12(16(17)18)9-13-7-8-14(19-13)10-3-5-11(15)6-4-10/h3-9H,2H2,1H3/b12-9+
InChIKeyOZDBPVHGVYUODA-FMIVXFBMSA-N
XLogP4.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.58
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-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene?
The IUPAC name of 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene (CID 55016458) is 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene is CC/C(=C\c1ccc(-c2ccc(F)cc2)s1)[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene?
The InChIKey is OZDBPVHGVYUODA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H12FNO2S/c1-2-12(16(17)18)9-13-7-8-14(19-13)10-3-5-11(15)6-4-10/h3-9H,2H2,1H3/b12-9+.
What are the key properties of 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene?
2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene has a molecular weight of 277.32 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene is sourced from PubChem (CID 55016458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).