5-bromo-1-but-3-ynoxy-2,3-difluorobenzene

C10H7BrF2O — CID 107098780

IUPAC5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
SMILESC#CCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H7BrF2O/c1-2-3-4-14-9-6-7(11)5-8(12)10(9)13/h1,5-6H,3-4H2
InChIKeyXBKIQVCGWSVDTR-UHFFFAOYSA-N
MW261.06 g/mol
LogP3.13
Rot. Bonds3

About 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene

5-bromo-1-but-3-ynoxy-2,3-difluorobenzene (PubChem CID 107098780) has the molecular formula C10H7BrF2O and a molecular weight of 261.06 g/mol. Its IUPAC name is 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
PubChem CID107098780
Molecular FormulaC10H7BrF2O
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Name5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
SMILESC#CCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H7BrF2O/c1-2-3-4-14-9-6-7(11)5-8(12)10(9)13/h1,5-6H,3-4H2
InChIKeyXBKIQVCGWSVDTR-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 53.13
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-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
4-bromo-2-but-3-ynoxy-1-fluorobenzene
CID 115918428
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
2-(5-bromo-2,3-difluorophenoxy)ethanimidamide
CID 107099812
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene (CID 107098780) is 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene is C#CCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene?
The InChIKey is XBKIQVCGWSVDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O/c1-2-3-4-14-9-6-7(11)5-8(12)10(9)13/h1,5-6H,3-4H2.
What are the key properties of 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene?
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene has a molecular weight of 261.06 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-but-3-ynoxy-2,3-difluorobenzene is sourced from PubChem (CID 107098780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).