1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene

C12H15BrClF — CID 81050769

IUPAC1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(C)(C)CCBr)c(Cl)cc1F
InChIInChI=1S/C12H15BrClF/c1-8-6-9(10(14)7-11(8)15)12(2,3)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyHXTSBNOYJKFQPN-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.85
Rot. Bonds3

About 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene

1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81050769) has the molecular formula C12H15BrClF and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81050769
Molecular FormulaC12H15BrClF
Molecular Weight293.61 g/mol
Exact Mass292.00
IUPAC Name1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(C)(C)CCBr)c(Cl)cc1F
InChIInChI=1S/C12H15BrClF/c1-8-6-9(10(14)7-11(8)15)12(2,3)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyHXTSBNOYJKFQPN-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 54.85
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-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
CID 115485114
1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
CID 116841620
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
CID 115485108
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
2-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-2-amine
CID 116963016
2-(2-chloro-5-fluoro-4-methylphenyl)-2,2-difluoroethanamine
CID 116838633
1-(2-chloro-5-fluoro-4-methylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839484
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
CID 79838104
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
2-(5-chloro-4-fluoro-2-methylphenyl)-2-methylpropan-1-ol
CID 117308722

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene (CID 81050769) is 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene is Cc1cc(C(C)(C)CCBr)c(Cl)cc1F.
What is the InChIKey of 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is HXTSBNOYJKFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF/c1-8-6-9(10(14)7-11(8)15)12(2,3)4-5-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene?
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 293.61 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81050769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).