2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene

C12H17Br2FS — CID 170426506

IUPAC2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene
SMILESCCC(Cc1sccc1F)CC(Br)CCBr
InChIInChI=1S/C12H17Br2FS/c1-2-9(7-10(14)3-5-13)8-12-11(15)4-6-16-12/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeySONWTBCKEMFWBM-UHFFFAOYSA-N
MW372.14 g/mol
LogP5.39
Rot. Bonds7

About 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene

2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene (PubChem CID 170426506) has the molecular formula C12H17Br2FS and a molecular weight of 372.14 g/mol. Its IUPAC name is 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene.

Molecular Properties

Compound Name2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene
PubChem CID170426506
Molecular FormulaC12H17Br2FS
Molecular Weight372.14 g/mol
Exact Mass369.94
IUPAC Name2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene
SMILESCCC(Cc1sccc1F)CC(Br)CCBr
InChIInChI=1S/C12H17Br2FS/c1-2-9(7-10(14)3-5-13)8-12-11(15)4-6-16-12/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeySONWTBCKEMFWBM-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.14
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene?
The IUPAC name of 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene (CID 170426506) is 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene.
What is the SMILES notation for 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene?
The canonical SMILES for 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene is CCC(Cc1sccc1F)CC(Br)CCBr.
What is the InChIKey of 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene?
The InChIKey is SONWTBCKEMFWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2FS/c1-2-9(7-10(14)3-5-13)8-12-11(15)4-6-16-12/h4,6,9-10H,2-3,5,7-8H2,1H3.
What are the key properties of 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene?
2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene has a molecular weight of 372.14 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dibromo-2-ethylhexyl)-3-fluorothiophene is sourced from PubChem (CID 170426506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).