5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene

C10H6BrClF2 — CID 170468777

IUPAC5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
SMILESFc1cc(Br)cc(F)c1C#CCCCl
InChIInChI=1S/C10H6BrClF2/c11-7-5-9(13)8(10(14)6-7)3-1-2-4-12/h5-6H,2,4H2
InChIKeyNOTSCIIGQQULIK-UHFFFAOYSA-N
MW279.51 g/mol
LogP3.71
Rot. Bonds1

About 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene

5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene (PubChem CID 170468777) has the molecular formula C10H6BrClF2 and a molecular weight of 279.51 g/mol. Its IUPAC name is 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
PubChem CID170468777
Molecular FormulaC10H6BrClF2
Molecular Weight279.51 g/mol
Exact Mass277.93
IUPAC Name5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
SMILESFc1cc(Br)cc(F)c1C#CCCCl
InChIInChI=1S/C10H6BrClF2/c11-7-5-9(13)8(10(14)6-7)3-1-2-4-12/h5-6H,2,4H2
InChIKeyNOTSCIIGQQULIK-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene?
The IUPAC name of 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene (CID 170468777) is 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene.
What is the SMILES notation for 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene?
The canonical SMILES for 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene is Fc1cc(Br)cc(F)c1C#CCCCl.
What is the InChIKey of 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene?
The InChIKey is NOTSCIIGQQULIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF2/c11-7-5-9(13)8(10(14)6-7)3-1-2-4-12/h5-6H,2,4H2.
What are the key properties of 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene?
5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene has a molecular weight of 279.51 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene is sourced from PubChem (CID 170468777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).