5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene

C13H13Br2FO — CID 86068150

IUPAC5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene
SMILESFC(Br)(Br)COCC#CCCc1ccccc1
InChIInChI=1S/C13H13Br2FO/c14-13(15,16)11-17-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,5,9-11H2
InChIKeyHBGLJNOHORUONB-UHFFFAOYSA-N
MW364.05 g/mol
LogP4.05
Rot. Bonds5

About 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene

5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene (PubChem CID 86068150) has the molecular formula C13H13Br2FO and a molecular weight of 364.05 g/mol. Its IUPAC name is 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene.

Molecular Properties

Compound Name5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene
PubChem CID86068150
Molecular FormulaC13H13Br2FO
Molecular Weight364.05 g/mol
Exact Mass361.93
IUPAC Name5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene
SMILESFC(Br)(Br)COCC#CCCc1ccccc1
InChIInChI=1S/C13H13Br2FO/c14-13(15,16)11-17-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,5,9-11H2
InChIKeyHBGLJNOHORUONB-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.05
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene?
The IUPAC name of 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene (CID 86068150) is 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene.
What is the SMILES notation for 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene?
The canonical SMILES for 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene is FC(Br)(Br)COCC#CCCc1ccccc1.
What is the InChIKey of 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene?
The InChIKey is HBGLJNOHORUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2FO/c14-13(15,16)11-17-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,5,9-11H2.
What are the key properties of 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene?
5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene has a molecular weight of 364.05 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene is sourced from PubChem (CID 86068150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).