1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene

C18H21Cl — CID 12808931

IUPAC1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene
SMILESCC(C)(Cl)C(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Cl/c1-17(2,18(3,4)19)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyYVFQNNOZWXSRAK-UHFFFAOYSA-N
MW272.82 g/mol
LogP5.65
Rot. Bonds3

About 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene

1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene (PubChem CID 12808931) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene
PubChem CID12808931
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene
SMILESCC(C)(Cl)C(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Cl/c1-17(2,18(3,4)19)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyYVFQNNOZWXSRAK-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.65
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

Perthane
CID 6295
4-tert-Butyltoluene
CID 7390
4-Methylbiphenyl
CID 12566
Trityl chloride
CID 6456
1,4-Di-tert-butylbenzene
CID 13895
(2.2)Paracyclophane
CID 74210
4-tert-Butylstyrene
CID 15627
1,1,1-Trichloro-2,2-diphenylethane
CID 18085
Dimethyldiphenylmethane
CID 13065
Isopropylbiphenyl
CID 20259910
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715
Chlorodiphenylmethane
CID 7035

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene?
The IUPAC name of 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene (CID 12808931) is 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene.
What is the SMILES notation for 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene?
The canonical SMILES for 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene is CC(C)(Cl)C(C)(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene?
The InChIKey is YVFQNNOZWXSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-17(2,18(3,4)19)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene?
1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene has a molecular weight of 272.82 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,3-dimethylbutan-2-yl)-4-phenylbenzene is sourced from PubChem (CID 12808931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).