1-bromo-2,5-difluoro-4-propan-2-ylbenzene

C9H9BrF2 — CID 58333577

IUPAC1-bromo-2,5-difluoro-4-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C9H9BrF2/c1-5(2)6-3-9(12)7(10)4-8(6)11/h3-5H,1-2H3
InChIKeyKYCSXWQTBMMZIZ-UHFFFAOYSA-N
MW235.07 g/mol
LogP3.85
Rot. Bonds1

About 1-bromo-2,5-difluoro-4-propan-2-ylbenzene

1-bromo-2,5-difluoro-4-propan-2-ylbenzene (PubChem CID 58333577) has the molecular formula C9H9BrF2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 1-bromo-2,5-difluoro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-2,5-difluoro-4-propan-2-ylbenzene
PubChem CID58333577
Molecular FormulaC9H9BrF2
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name1-bromo-2,5-difluoro-4-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C9H9BrF2/c1-5(2)6-3-9(12)7(10)4-8(6)11/h3-5H,1-2H3
InChIKeyKYCSXWQTBMMZIZ-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-difluoro-4-propan-2-ylbenzene?
The IUPAC name of 1-bromo-2,5-difluoro-4-propan-2-ylbenzene (CID 58333577) is 1-bromo-2,5-difluoro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-bromo-2,5-difluoro-4-propan-2-ylbenzene?
The canonical SMILES for 1-bromo-2,5-difluoro-4-propan-2-ylbenzene is CC(C)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-bromo-2,5-difluoro-4-propan-2-ylbenzene?
The InChIKey is KYCSXWQTBMMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2/c1-5(2)6-3-9(12)7(10)4-8(6)11/h3-5H,1-2H3.
What are the key properties of 1-bromo-2,5-difluoro-4-propan-2-ylbenzene?
1-bromo-2,5-difluoro-4-propan-2-ylbenzene has a molecular weight of 235.07 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-difluoro-4-propan-2-ylbenzene is sourced from PubChem (CID 58333577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).