1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene

C17H18Cl2 — CID 63429016

IUPAC1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
SMILESCC(C)(C)c1ccc(C(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18Cl2/c1-17(2,3)14-8-4-12(5-9-14)16(19)13-6-10-15(18)11-7-13/h4-11,16H,1-3H3
InChIKeyRAHBPKWVVSNTCX-UHFFFAOYSA-N
MW293.24 g/mol
LogP5.97
Rot. Bonds2

About 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene

1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene (PubChem CID 63429016) has the molecular formula C17H18Cl2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
PubChem CID63429016
Molecular FormulaC17H18Cl2
Molecular Weight293.24 g/mol
Exact Mass292.08
IUPAC Name1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
SMILESCC(C)(C)c1ccc(C(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18Cl2/c1-17(2,3)14-8-4-12(5-9-14)16(19)13-6-10-15(18)11-7-13/h4-11,16H,1-3H3
InChIKeyRAHBPKWVVSNTCX-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.24
LogP ≤ 55.97
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

1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
CID 94201521
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1-[1-bromo-3-(4-tert-butylphenyl)propan-2-yl]-4-chlorobenzene
CID 79433622
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084
2-chloro-4-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 63429095

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene (CID 63429016) is 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene is CC(C)(C)c1ccc(C(Cl)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene?
The InChIKey is RAHBPKWVVSNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2/c1-17(2,3)14-8-4-12(5-9-14)16(19)13-6-10-15(18)11-7-13/h4-11,16H,1-3H3.
What are the key properties of 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene?
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene has a molecular weight of 293.24 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene is sourced from PubChem (CID 63429016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).