1-bromo-2-tert-butyl-5-chloro-3-methylbenzene

C11H14BrCl — CID 134485979

IUPAC1-bromo-2-tert-butyl-5-chloro-3-methylbenzene
SMILESCc1cc(Cl)cc(Br)c1C(C)(C)C
InChIInChI=1S/C11H14BrCl/c1-7-5-8(13)6-9(12)10(7)11(2,3)4/h5-6H,1-4H3
InChIKeyRAIKPPLRXQIKLK-UHFFFAOYSA-N
MW261.59 g/mol
LogP4.71
Rot. Bonds

About 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene

1-bromo-2-tert-butyl-5-chloro-3-methylbenzene (PubChem CID 134485979) has the molecular formula C11H14BrCl and a molecular weight of 261.59 g/mol. Its IUPAC name is 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butyl-5-chloro-3-methylbenzene
PubChem CID134485979
Molecular FormulaC11H14BrCl
Molecular Weight261.59 g/mol
Exact Mass260.00
IUPAC Name1-bromo-2-tert-butyl-5-chloro-3-methylbenzene
SMILESCc1cc(Cl)cc(Br)c1C(C)(C)C
InChIInChI=1S/C11H14BrCl/c1-7-5-8(13)6-9(12)10(7)11(2,3)4/h5-6H,1-4H3
InChIKeyRAIKPPLRXQIKLK-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene?
The IUPAC name of 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene (CID 134485979) is 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene.
What is the SMILES notation for 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene?
The canonical SMILES for 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene is Cc1cc(Cl)cc(Br)c1C(C)(C)C.
What is the InChIKey of 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene?
The InChIKey is RAIKPPLRXQIKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl/c1-7-5-8(13)6-9(12)10(7)11(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene?
1-bromo-2-tert-butyl-5-chloro-3-methylbenzene has a molecular weight of 261.59 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butyl-5-chloro-3-methylbenzene is sourced from PubChem (CID 134485979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).