1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene

C20H25Cl — CID 63431525

IUPAC1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
SMILESCC(C)c1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25Cl/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3
InChIKeyHVYIZYZTDXGMFC-UHFFFAOYSA-N
MW300.87 g/mol
LogP6.44
Rot. Bonds3

About 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene

1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene (PubChem CID 63431525) has the molecular formula C20H25Cl and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
PubChem CID63431525
Molecular FormulaC20H25Cl
Molecular Weight300.87 g/mol
Exact Mass300.16
IUPAC Name1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
SMILESCC(C)c1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25Cl/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3
InChIKeyHVYIZYZTDXGMFC-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 56.44
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-chlorophenyl)methyl]benzene
CID 63429016
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
2-(4-propan-2-ylphenyl)propan-2-amine;hydrochloride
CID 122163896
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene (CID 63431525) is 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene is CC(C)c1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene?
The InChIKey is HVYIZYZTDXGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3.
What are the key properties of 1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene?
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene has a molecular weight of 300.87 g/mol, XLogP of 6.44, 3 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-propan-2-ylphenyl)methyl]benzene is sourced from PubChem (CID 63431525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).