1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene

C11H14BrClO — CID 164739417

IUPAC1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene
SMILESCOc1cc(Br)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C11H14BrClO/c1-11(2,3)7-5-9(13)8(12)6-10(7)14-4/h5-6H,1-4H3
InChIKeyNFJLLPKOYFKGEJ-UHFFFAOYSA-N
MW277.59 g/mol
LogP4.41
Rot. Bonds1

About 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene

1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene (PubChem CID 164739417) has the molecular formula C11H14BrClO and a molecular weight of 277.59 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene
PubChem CID164739417
Molecular FormulaC11H14BrClO
Molecular Weight277.59 g/mol
Exact Mass275.99
IUPAC Name1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene
SMILESCOc1cc(Br)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C11H14BrClO/c1-11(2,3)7-5-9(13)8(12)6-10(7)14-4/h5-6H,1-4H3
InChIKeyNFJLLPKOYFKGEJ-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene?
The IUPAC name of 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene (CID 164739417) is 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene?
The canonical SMILES for 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene is COc1cc(Br)c(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene?
The InChIKey is NFJLLPKOYFKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO/c1-11(2,3)7-5-9(13)8(12)6-10(7)14-4/h5-6H,1-4H3.
What are the key properties of 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene?
1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene has a molecular weight of 277.59 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-chloro-5-methoxybenzene is sourced from PubChem (CID 164739417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).