2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene

C13H7Br2F5OS — CID 101216082

IUPAC2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene
SMILESFc1c(F)c(F)c(COCCc2cc(Br)sc2Br)c(F)c1F
InChIInChI=1S/C13H7Br2F5OS/c14-7-3-5(13(15)22-7)1-2-21-4-6-8(16)10(18)12(20)11(19)9(6)17/h3H,1-2,4H2
InChIKeyCWVVQWHFJWCTHL-UHFFFAOYSA-N
MW466.06 g/mol
LogP5.73
Rot. Bonds5

About 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene

2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene (PubChem CID 101216082) has the molecular formula C13H7Br2F5OS and a molecular weight of 466.06 g/mol. Its IUPAC name is 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene
PubChem CID101216082
Molecular FormulaC13H7Br2F5OS
Molecular Weight466.06 g/mol
Exact Mass463.85
IUPAC Name2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene
SMILESFc1c(F)c(F)c(COCCc2cc(Br)sc2Br)c(F)c1F
InChIInChI=1S/C13H7Br2F5OS/c14-7-3-5(13(15)22-7)1-2-21-4-6-8(16)10(18)12(20)11(19)9(6)17/h3H,1-2,4H2
InChIKeyCWVVQWHFJWCTHL-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.06
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene (CID 101216082) is 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene is Fc1c(F)c(F)c(COCCc2cc(Br)sc2Br)c(F)c1F.
What is the InChIKey of 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene?
The InChIKey is CWVVQWHFJWCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F5OS/c14-7-3-5(13(15)22-7)1-2-21-4-6-8(16)10(18)12(20)11(19)9(6)17/h3H,1-2,4H2.
What are the key properties of 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene?
2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene has a molecular weight of 466.06 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethyl]thiophene is sourced from PubChem (CID 101216082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).