4-bromo-2-fluoro-1-(2-methylhexyl)benzene

C13H18BrF — CID 174421477

IUPAC4-bromo-2-fluoro-1-(2-methylhexyl)benzene
SMILESCCCCC(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrF/c1-3-4-5-10(2)8-11-6-7-12(14)9-13(11)15/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeySMSVQGFFSWGQCA-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.96
Rot. Bonds5

About 4-bromo-2-fluoro-1-(2-methylhexyl)benzene

4-bromo-2-fluoro-1-(2-methylhexyl)benzene (PubChem CID 174421477) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(2-methylhexyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(2-methylhexyl)benzene
PubChem CID174421477
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name4-bromo-2-fluoro-1-(2-methylhexyl)benzene
SMILESCCCCC(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrF/c1-3-4-5-10(2)8-11-6-7-12(14)9-13(11)15/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeySMSVQGFFSWGQCA-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(2-methylhexyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(2-methylhexyl)benzene (CID 174421477) is 4-bromo-2-fluoro-1-(2-methylhexyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(2-methylhexyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(2-methylhexyl)benzene is CCCCC(C)Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(2-methylhexyl)benzene?
The InChIKey is SMSVQGFFSWGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-3-4-5-10(2)8-11-6-7-12(14)9-13(11)15/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-1-(2-methylhexyl)benzene?
4-bromo-2-fluoro-1-(2-methylhexyl)benzene has a molecular weight of 273.19 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(2-methylhexyl)benzene is sourced from PubChem (CID 174421477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).