1-bromo-3-(3-fluorobutyl)benzene

C10H12BrF — CID 84694256

IUPAC1-bromo-3-(3-fluorobutyl)benzene
SMILESCC(F)CCc1cccc(Br)c1
InChIInChI=1S/C10H12BrF/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyKTQHKSYWSDCXJK-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.74
Rot. Bonds3

About 1-bromo-3-(3-fluorobutyl)benzene

1-bromo-3-(3-fluorobutyl)benzene (PubChem CID 84694256) has the molecular formula C10H12BrF and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-bromo-3-(3-fluorobutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-fluorobutyl)benzene
PubChem CID84694256
Molecular FormulaC10H12BrF
Molecular Weight231.11 g/mol
Exact Mass230.01
IUPAC Name1-bromo-3-(3-fluorobutyl)benzene
SMILESCC(F)CCc1cccc(Br)c1
InChIInChI=1S/C10H12BrF/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8H,5-6H2,1H3
InChIKeyKTQHKSYWSDCXJK-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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3-(3-fluorobutyl)phenol
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-fluorobutyl)benzene?
The IUPAC name of 1-bromo-3-(3-fluorobutyl)benzene (CID 84694256) is 1-bromo-3-(3-fluorobutyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-fluorobutyl)benzene?
The canonical SMILES for 1-bromo-3-(3-fluorobutyl)benzene is CC(F)CCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-fluorobutyl)benzene?
The InChIKey is KTQHKSYWSDCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 1-bromo-3-(3-fluorobutyl)benzene?
1-bromo-3-(3-fluorobutyl)benzene has a molecular weight of 231.11 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-fluorobutyl)benzene is sourced from PubChem (CID 84694256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).