2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene

C16H25Cl — CID 135252077

IUPAC2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C
InChIInChI=1S/C16H25Cl/c1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,1-7H3
InChIKeyBLIJDYSDEFKVQF-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.88
Rot. Bonds2

About 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene

2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene (PubChem CID 135252077) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
PubChem CID135252077
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C
InChIInChI=1S/C16H25Cl/c1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,1-7H3
InChIKeyBLIJDYSDEFKVQF-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene (CID 135252077) is 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene is CC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene?
The InChIKey is BLIJDYSDEFKVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,1-7H3.
What are the key properties of 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene?
2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 135252077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).