5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene

C11H9BrF2O — CID 107098739

IUPAC5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C11H9BrF2O/c1-2-3-4-5-15-10-7-8(12)6-9(13)11(10)14/h1,6-7H,3-5H2
InChIKeyPTRWFTXZODVTDD-UHFFFAOYSA-N
MW275.09 g/mol
LogP3.52
Rot. Bonds4

About 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene

5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene (PubChem CID 107098739) has the molecular formula C11H9BrF2O and a molecular weight of 275.09 g/mol. Its IUPAC name is 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene.

Molecular Properties

Compound Name5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
PubChem CID107098739
Molecular FormulaC11H9BrF2O
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C11H9BrF2O/c1-2-3-4-5-15-10-7-8(12)6-9(13)11(10)14/h1,6-7H,3-5H2
InChIKeyPTRWFTXZODVTDD-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
1,2-difluoro-3-pent-4-ynoxybenzene
CID 115871030
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
4-bromo-2-but-3-ynoxy-1-fluorobenzene
CID 115918428
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
5-bromo-3-pent-4-ynoxypyridin-2-amine
CID 168886875
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene?
The IUPAC name of 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene (CID 107098739) is 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene.
What is the SMILES notation for 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene?
The canonical SMILES for 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene is C#CCCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene?
The InChIKey is PTRWFTXZODVTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O/c1-2-3-4-5-15-10-7-8(12)6-9(13)11(10)14/h1,6-7H,3-5H2.
What are the key properties of 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene?
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene has a molecular weight of 275.09 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene is sourced from PubChem (CID 107098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).