2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene

C17H17BrClF — CID 63431902

IUPAC2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H17BrClF/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3
InChIKeyJSUXSMWZDJPNLB-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.26
Rot. Bonds5

About 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene

2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene (PubChem CID 63431902) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
PubChem CID63431902
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H17BrClF/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3
InChIKeyJSUXSMWZDJPNLB-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.26
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-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
(2-bromo-4-fluorophenyl)-(4-butylphenyl)methanol
CID 63427122
1-(2-bromo-4-fluorophenyl)-1-(4-butylphenyl)-N-methylmethanamine
CID 43484374
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
(2-bromo-5-fluorophenyl)-(4-butylphenyl)methanamine
CID 43096393
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
2-bromo-4-chloro-1-[chloro-(4-fluorophenyl)methyl]benzene
CID 107991413
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 61082924
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene (CID 63431902) is 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene is CCCCc1ccc(C(Cl)c2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene?
The InChIKey is JSUXSMWZDJPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3.
What are the key properties of 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene?
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene is sourced from PubChem (CID 63431902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).