2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene

C14H21Cl — CID 139403950

IUPAC2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(Cl)c1C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3
InChIKeyZVEDWLWSFDTVJJ-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.07
Rot. Bonds1

About 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene

2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene (PubChem CID 139403950) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene
PubChem CID139403950
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(Cl)c1C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3
InChIKeyZVEDWLWSFDTVJJ-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene?
The IUPAC name of 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene (CID 139403950) is 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene.
What is the SMILES notation for 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene?
The canonical SMILES for 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene is Cc1cc(C(C)C)cc(Cl)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene?
The InChIKey is ZVEDWLWSFDTVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene?
2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene has a molecular weight of 224.77 g/mol, XLogP of 5.07, 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-3-methyl-5-propan-2-ylbenzene is sourced from PubChem (CID 139403950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).