4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene

C17H18BrFO — CID 107089012

IUPAC4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
SMILESCCCCc1ccc(Oc2ccc(CBr)cc2F)cc1
InChIInChI=1S/C17H18BrFO/c1-2-3-4-13-5-8-15(9-6-13)20-17-10-7-14(12-18)11-16(17)19/h5-11H,2-4,12H2,1H3
InChIKeyUTGNCCRZVHVCIJ-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.86
Rot. Bonds6

About 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene

4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene (PubChem CID 107089012) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
PubChem CID107089012
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
SMILESCCCCc1ccc(Oc2ccc(CBr)cc2F)cc1
InChIInChI=1S/C17H18BrFO/c1-2-3-4-13-5-8-15(9-6-13)20-17-10-7-14(12-18)11-16(17)19/h5-11H,2-4,12H2,1H3
InChIKeyUTGNCCRZVHVCIJ-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-fluoro-1-[4-(2-methoxyethyl)phenoxy]benzene
CID 107087633
4-(bromomethyl)-2-fluoro-1-(4-methoxyphenoxy)benzene
CID 107087234
4-(bromomethyl)-1-(4-bromophenoxy)-2-fluorobenzene
CID 107086895
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577
1-[4-(4-butylphenoxy)-3-fluorophenyl]-2-hydroxyethanone
CID 158011620
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
CID 116736553
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242
[4-(4-butylphenoxy)-3,5-difluorophenyl]methanamine
CID 115492195
4-(bromomethyl)-2-fluoro-1-(3-methylphenoxy)benzene
CID 107087025

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene?
The IUPAC name of 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene (CID 107089012) is 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene is CCCCc1ccc(Oc2ccc(CBr)cc2F)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene?
The InChIKey is UTGNCCRZVHVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-2-3-4-13-5-8-15(9-6-13)20-17-10-7-14(12-18)11-16(17)19/h5-11H,2-4,12H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene?
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene has a molecular weight of 337.23 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene is sourced from PubChem (CID 107089012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).