1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene

C9H9BrClF — CID 59606703

IUPAC1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C9H9BrClF/c1-5(2)6-3-4-7(10)9(12)8(6)11/h3-5H,1-2H3
InChIKeyXFDFANCXDDFNII-UHFFFAOYSA-N
MW251.53 g/mol
LogP4.36
Rot. Bonds1

About 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene

1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene (PubChem CID 59606703) has the molecular formula C9H9BrClF and a molecular weight of 251.53 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene
PubChem CID59606703
Molecular FormulaC9H9BrClF
Molecular Weight251.53 g/mol
Exact Mass249.96
IUPAC Name1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)c(F)c1Cl
InChIInChI=1S/C9H9BrClF/c1-5(2)6-3-4-7(10)9(12)8(6)11/h3-5H,1-2H3
InChIKeyXFDFANCXDDFNII-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_2', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-4-chloro-1-(1-methylethyl)benzene
CID 67988282
4-Bromo-2-chlorotoluene
CID 2735554
4-Bromo-2-chloro-1-ethenylbenzene
CID 57842713
1-Bromo-3-chloro-2-fluoro-4-methylbenzene
CID 52982962
4-Bromo-2-chloro-5-fluorotoluene
CID 2736228
4-Bromo-4'-chloro-2-fluoro-1,1'-biphenyl
CID 19042620
4-Bromo-2-chlorobenzotrifluoride
CID 20269848
1-Bromo-2-chloro-4-(propan-2-yl)benzene
CID 20739733
4-Bromo-2-fluoro-1-(1-methylethyl)benzene
CID 21051092
5-Bromo-2-chloroisopropylbenzene
CID 50997869
4-Bromo-2-chloro-1-ethylbenzene
CID 53632914
4-Bromo-2-chloro-1-(propan-2-yl)benzene
CID 59596452

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene?
The IUPAC name of 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene (CID 59606703) is 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene is CC(C)c1ccc(Br)c(F)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene?
The InChIKey is XFDFANCXDDFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF/c1-5(2)6-3-4-7(10)9(12)8(6)11/h3-5H,1-2H3.
What are the key properties of 1-bromo-3-chloro-2-fluoro-4-propan-2-ylbenzene?
1-bromo-3-chloro-2-fluoro-4-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-3-chloro-2-fluoro-4-propan-2-ylbenzene is sourced from PubChem (CID 59606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).