1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene

C15H22Cl2 — CID 163882850

IUPAC1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
SMILESCC(C)(C)c1cc(CCl)c(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C15H22Cl2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8H,9H2,1-6H3
InChIKeyPUTZXKWDCXXVPV-UHFFFAOYSA-N
MW273.25 g/mol
LogP5.67
Rot. Bonds1

About 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene

1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene (PubChem CID 163882850) has the molecular formula C15H22Cl2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
PubChem CID163882850
Molecular FormulaC15H22Cl2
Molecular Weight273.25 g/mol
Exact Mass272.11
IUPAC Name1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
SMILESCC(C)(C)c1cc(CCl)c(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C15H22Cl2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8H,9H2,1-6H3
InChIKeyPUTZXKWDCXXVPV-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.25
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
CID 140611028
[4-tert-butyl-2,6-bis(chloromethyl)phenyl]methyl-trimethylsilane
CID 10615418
(3-tert-butyl-2-chloro-5-methylphenyl)methanol
CID 170078699
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
1,2,3,5-tetratert-butylbenzene
CID 18679123
1,5-ditert-butyl-3-chloro-2-fluorobenzene
CID 140644518
1,3-ditert-butyl-2-chloro-5-iodobenzene
CID 12858527
CID 15962849
CID 15962849
4-tert-butyl-2,6-bis(chloromethyl)pyridine
CID 176736672
6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 13202122
[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid
CID 164894036

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene?
The IUPAC name of 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene (CID 163882850) is 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene.
What is the SMILES notation for 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene?
The canonical SMILES for 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene is CC(C)(C)c1cc(CCl)c(Cl)c(C(C)(C)C)c1.
What is the InChIKey of 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene?
The InChIKey is PUTZXKWDCXXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene?
1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene has a molecular weight of 273.25 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene is sourced from PubChem (CID 163882850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).