2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene

C17H17BrClF — CID 63438382

IUPAC2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-3-11(2)12-7-9-13(10-8-12)17(18)16-14(19)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3
InChIKeyZLZQGCFRYFZECS-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.48
Rot. Bonds4

About 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene

2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene (PubChem CID 63438382) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
PubChem CID63438382
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-3-11(2)12-7-9-13(10-8-12)17(18)16-14(19)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3
InChIKeyZLZQGCFRYFZECS-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.48
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

2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 55199917
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
CID 114560623
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
CID 107991642
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
6-[bromo-(2-chloro-6-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439442
1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
CID 81454136
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene (CID 63438382) is 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene is CCC(C)c1ccc(C(Br)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene?
The InChIKey is ZLZQGCFRYFZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-3-11(2)12-7-9-13(10-8-12)17(18)16-14(19)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3.
What are the key properties of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene?
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 63438382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).