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

C17H17BrClF — CID 107991642

IUPAC4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H17BrClF/c1-3-11(2)12-4-6-13(7-5-12)17(18)14-8-9-15(19)16(20)10-14/h4-11,17H,3H2,1-2H3
InChIKeyOYUYFXVZWQFKQB-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.48
Rot. Bonds4

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

4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene (PubChem CID 107991642) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene.

Molecular Properties

Compound Name4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
PubChem CID107991642
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H17BrClF/c1-3-11(2)12-4-6-13(7-5-12)17(18)14-8-9-15(19)16(20)10-14/h4-11,17H,3H2,1-2H3
InChIKeyOYUYFXVZWQFKQB-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

4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 107991747
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 81476566
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107991592
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107991664
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879198

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene?
The IUPAC name of 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene (CID 107991642) is 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene.
What is the SMILES notation for 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene?
The canonical SMILES for 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene is CCC(C)c1ccc(C(Br)c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene?
The InChIKey is OYUYFXVZWQFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-3-11(2)12-4-6-13(7-5-12)17(18)14-8-9-15(19)16(20)10-14/h4-11,17H,3H2,1-2H3.
What are the key properties of 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene?
4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-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 4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 107991642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).