2-tert-butyl-1-chloro-4-propan-2-ylbenzene

C13H19Cl — CID 59135167

IUPAC2-tert-butyl-1-chloro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C13H19Cl/c1-9(2)10-6-7-12(14)11(8-10)13(3,4)5/h6-9H,1-5H3
InChIKeyZAVPRKKFPAAZDJ-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.76
Rot. Bonds1

About 2-tert-butyl-1-chloro-4-propan-2-ylbenzene

2-tert-butyl-1-chloro-4-propan-2-ylbenzene (PubChem CID 59135167) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-4-propan-2-ylbenzene
PubChem CID59135167
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name2-tert-butyl-1-chloro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C13H19Cl/c1-9(2)10-6-7-12(14)11(8-10)13(3,4)5/h6-9H,1-5H3
InChIKeyZAVPRKKFPAAZDJ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-4-propan-2-ylphenol
CID 24240
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
2-chloro-5-propan-2-ylphenol
CID 59596487
2-(2-methyl-5-propan-2-ylphenyl)propane-2-thiol
CID 116866612
1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 164997099
1-chloro-2-nitroso-4-propan-2-ylbenzene
CID 118242296
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601
1-chloro-2-phenyl-4-propan-2-ylbenzene
CID 59853112

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-4-propan-2-ylbenzene?
The IUPAC name of 2-tert-butyl-1-chloro-4-propan-2-ylbenzene (CID 59135167) is 2-tert-butyl-1-chloro-4-propan-2-ylbenzene.
What is the SMILES notation for 2-tert-butyl-1-chloro-4-propan-2-ylbenzene?
The canonical SMILES for 2-tert-butyl-1-chloro-4-propan-2-ylbenzene is CC(C)c1ccc(Cl)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-chloro-4-propan-2-ylbenzene?
The InChIKey is ZAVPRKKFPAAZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-9(2)10-6-7-12(14)11(8-10)13(3,4)5/h6-9H,1-5H3.
What are the key properties of 2-tert-butyl-1-chloro-4-propan-2-ylbenzene?
2-tert-butyl-1-chloro-4-propan-2-ylbenzene has a molecular weight of 210.75 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-4-propan-2-ylbenzene is sourced from PubChem (CID 59135167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).