1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene

C18H18Br2ClF — CID 139494110

IUPAC1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene
SMILESCC(Br)c1ccc(CCCCc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C18H18Br2ClF/c1-12(19)15-7-6-13(17(20)10-15)4-2-3-5-14-8-9-16(22)11-18(14)21/h6-12H,2-5H2,1H3
InChIKeyYJSZTEIWIOAKLM-UHFFFAOYSA-N
MW448.60 g/mol
LogP7.26
Rot. Bonds6

About 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene

1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene (PubChem CID 139494110) has the molecular formula C18H18Br2ClF and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene
PubChem CID139494110
Molecular FormulaC18H18Br2ClF
Molecular Weight448.60 g/mol
Exact Mass445.94
IUPAC Name1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene
SMILESCC(Br)c1ccc(CCCCc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C18H18Br2ClF/c1-12(19)15-7-6-13(17(20)10-15)4-2-3-5-14-8-9-16(22)11-18(14)21/h6-12H,2-5H2,1H3
InChIKeyYJSZTEIWIOAKLM-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-2'-chloro-1,1'-biphenyl
CID 13614018
1,4-Dibromo-2,5-bis(4-chloro-2-fluorophenyl)benzene
CID 154709389
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
2-Bromo-4-[(4-chlorophenyl)methyl]-1-fluorobenzene
CID 18412147
1-Bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 58330434
1-Bromo-3-(2,6-dichlorophenyl)-5-fluorobenzene
CID 58646948
5-[(5-Bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene
CID 59235408
3-Bromo-4'-chloro-4-ethyl-2'-fluorobiphenyl
CID 59450507
4-Bromo-2-(4-chlorobenzyl)-1-fluorobenzene
CID 66615926
1-Bromo-2-[(4-chlorophenyl)methyl]-3-fluorobenzene
CID 67230014
1-[4-[2-(2-Bromo-3-but-1-en-2-ylphenyl)ethyl]phenyl]-2-chloro-4,5-difluorobenzene
CID 68337360
1-Bromo-3-chloro-2-(2-fluoro-5-methylphenyl)benzene
CID 68414561

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene (CID 139494110) is 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene is CC(Br)c1ccc(CCCCc2ccc(F)cc2Cl)c(Br)c1.
What is the InChIKey of 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene?
The InChIKey is YJSZTEIWIOAKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2ClF/c1-12(19)15-7-6-13(17(20)10-15)4-2-3-5-14-8-9-16(22)11-18(14)21/h6-12H,2-5H2,1H3.
What are the key properties of 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene?
1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene has a molecular weight of 448.60 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 139494110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).