1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene

C9H9BrClF — CID 137447766

IUPAC1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Cl)cc1Br
InChIInChI=1S/C9H9BrClF/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3-5H,1-2H3
InChIKeyKWGOVKICHVVMKB-UHFFFAOYSA-N
MW251.53 g/mol
LogP4.36
Rot. Bonds1

About 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene

1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene (PubChem CID 137447766) has the molecular formula C9H9BrClF and a molecular weight of 251.53 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene
PubChem CID137447766
Molecular FormulaC9H9BrClF
Molecular Weight251.53 g/mol
Exact Mass249.96
IUPAC Name1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Cl)cc1Br
InChIInChI=1S/C9H9BrClF/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3-5H,1-2H3
InChIKeyKWGOVKICHVVMKB-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.53
LogP ≤ 54.36
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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Related Compounds

2-Bromo-4-chloro-1-methylbenzene
CID 609898
2-Bromo-4'-chloro-1,1'-biphenyl
CID 12939405
2-Bromo-4-chloro-1-(1-methylethyl)benzene
CID 67988282
1-(2-Bromophenyl)-4-chloro-2-fluorobenzene
CID 134938972
1-(2-Bromopropan-2-yl)-4-chlorobenzene
CID 13375994
4-Bromo-4'-chloro-2-fluoro-1,1'-biphenyl
CID 19042620
2-Bromo-4-chloro-1-(trifluoromethyl)benzene
CID 20269857
2-Bromo-4-chloro-1-ethenylbenzene
CID 59327259
4-Bromo-2-chloro-1-(propan-2-yl)benzene
CID 59596452
2-Bromo-4-chloro-1-(difluoromethyl)benzene
CID 66744942
1-Bromo-3-chloro-5-(propan-2-yl)benzene
CID 67988281
2,2'-Dibromo-4-chloro-1,1'-biphenyl
CID 118359345

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene?
The IUPAC name of 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene (CID 137447766) is 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene?
The canonical SMILES for 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene is CC(C)c1cc(F)c(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene?
The InChIKey is KWGOVKICHVVMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF/c1-5(2)6-3-9(12)8(11)4-7(6)10/h3-5H,1-2H3.
What are the key properties of 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene?
1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene has a molecular weight of 251.53 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-fluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 137447766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).