1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone

C16H21Cl3O — CID 151166340

IUPAC1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone
SMILESCCCCc1cc(C(C)(C)C)ccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)14(20)16(17,18)19/h8-10H,5-7H2,1-4H3
InChIKeyNBIFIKPUJXBKRP-UHFFFAOYSA-N
MW335.70 g/mol
LogP5.88
Rot. Bonds4

About 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone

1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone (PubChem CID 151166340) has the molecular formula C16H21Cl3O and a molecular weight of 335.70 g/mol. Its IUPAC name is 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone
PubChem CID151166340
Molecular FormulaC16H21Cl3O
Molecular Weight335.70 g/mol
Exact Mass334.07
IUPAC Name1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone
SMILESCCCCc1cc(C(C)(C)C)ccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)14(20)16(17,18)19/h8-10H,5-7H2,1-4H3
InChIKeyNBIFIKPUJXBKRP-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone (CID 151166340) is 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone is CCCCc1cc(C(C)(C)C)ccc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone?
The InChIKey is NBIFIKPUJXBKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)14(20)16(17,18)19/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone?
1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone has a molecular weight of 335.70 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4-tert-butylphenyl)-2,2,2-trichloroethanone is sourced from PubChem (CID 151166340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).