1-(1-bromopropan-2-yl)-4-fluorobenzene

C9H10BrF — CID 22038224

IUPAC1-(1-bromopropan-2-yl)-4-fluorobenzene
SMILESCC(CBr)c1ccc(F)cc1
InChIInChI=1S/C9H10BrF/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyKCCIVVCMLFKSPS-UHFFFAOYSA-N
MW217.08 g/mol
LogP3.32
Rot. Bonds2

About 1-(1-bromopropan-2-yl)-4-fluorobenzene

1-(1-bromopropan-2-yl)-4-fluorobenzene (PubChem CID 22038224) has the molecular formula C9H10BrF and a molecular weight of 217.08 g/mol. Its IUPAC name is 1-(1-bromopropan-2-yl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-bromopropan-2-yl)-4-fluorobenzene
PubChem CID22038224
Molecular FormulaC9H10BrF
Molecular Weight217.08 g/mol
Exact Mass215.99
IUPAC Name1-(1-bromopropan-2-yl)-4-fluorobenzene
SMILESCC(CBr)c1ccc(F)cc1
InChIInChI=1S/C9H10BrF/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyKCCIVVCMLFKSPS-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromopropan-2-yl)-4-fluorobenzene?
The IUPAC name of 1-(1-bromopropan-2-yl)-4-fluorobenzene (CID 22038224) is 1-(1-bromopropan-2-yl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-bromopropan-2-yl)-4-fluorobenzene?
The canonical SMILES for 1-(1-bromopropan-2-yl)-4-fluorobenzene is CC(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-(1-bromopropan-2-yl)-4-fluorobenzene?
The InChIKey is KCCIVVCMLFKSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-bromopropan-2-yl)-4-fluorobenzene?
1-(1-bromopropan-2-yl)-4-fluorobenzene has a molecular weight of 217.08 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromopropan-2-yl)-4-fluorobenzene is sourced from PubChem (CID 22038224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).