4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene

C15H21BrClFO — CID 65006482

IUPAC4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene
SMILESCCCC(CBr)(CCC)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21BrClFO/c1-3-7-15(10-16,8-4-2)11-19-12-5-6-14(18)13(17)9-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyYLQRBQSWQATWRK-UHFFFAOYSA-N
MW351.69 g/mol
LogP5.84
Rot. Bonds8

About 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene

4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene (PubChem CID 65006482) has the molecular formula C15H21BrClFO and a molecular weight of 351.69 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene
PubChem CID65006482
Molecular FormulaC15H21BrClFO
Molecular Weight351.69 g/mol
Exact Mass350.04
IUPAC Name4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene
SMILESCCCC(CBr)(CCC)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21BrClFO/c1-3-7-15(10-16,8-4-2)11-19-12-5-6-14(18)13(17)9-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyYLQRBQSWQATWRK-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.69
LogP ≤ 55.84
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

1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
CID 65005747
3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine
CID 65005847
1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
CID 65005885
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
4-[2-(bromomethyl)-2-propylpentoxy]benzamide
CID 65005743
3-(3-chloro-4-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79627308
methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006479
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene (CID 65006482) is 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene is CCCC(CBr)(CCC)COc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene?
The InChIKey is YLQRBQSWQATWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClFO/c1-3-7-15(10-16,8-4-2)11-19-12-5-6-14(18)13(17)9-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene?
4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene has a molecular weight of 351.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 65006482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).