4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene

C13H18BrF — CID 83051577

IUPAC4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene
SMILESCCCC(Br)C(C)c1ccc(C)c(F)c1
InChIInChI=1S/C13H18BrF/c1-4-5-12(14)10(3)11-7-6-9(2)13(15)8-11/h6-8,10,12H,4-5H2,1-3H3
InChIKeyQSULYXZPBZPWFK-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.80
Rot. Bonds4

About 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene

4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene (PubChem CID 83051577) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene
PubChem CID83051577
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene
SMILESCCCC(Br)C(C)c1ccc(C)c(F)c1
InChIInChI=1S/C13H18BrF/c1-4-5-12(14)10(3)11-7-6-9(2)13(15)8-11/h6-8,10,12H,4-5H2,1-3H3
InChIKeyQSULYXZPBZPWFK-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-methylbutan-1-amine
CID 60819926
3-bromo-4-(3-fluoro-4-methylphenyl)pentan-2-one
CID 64721601
N-ethyl-1-(3-fluoro-4-methylphenyl)butan-1-amine
CID 60818536
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
1-(3-fluoro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 62599815
1-(3-bromohexan-2-yl)-2-fluorobenzene
CID 83051782
1-(3-bromohexan-2-yl)-4-propan-2-yloxybenzene
CID 83051049
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107129577
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
1-(3-fluoro-4-methylphenyl)-N-methyldecan-1-amine
CID 63413701

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene (CID 83051577) is 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene is CCCC(Br)C(C)c1ccc(C)c(F)c1.
What is the InChIKey of 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene?
The InChIKey is QSULYXZPBZPWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-4-5-12(14)10(3)11-7-6-9(2)13(15)8-11/h6-8,10,12H,4-5H2,1-3H3.
What are the key properties of 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene?
4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene has a molecular weight of 273.19 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromohexan-2-yl)-2-fluoro-1-methylbenzene is sourced from PubChem (CID 83051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).