1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one

C13H17Cl3O — CID 174450533

IUPAC1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one
SMILESCC(C)(C)c1ccc(Cl)c(Cl)c1Cl.CC(C)=O
InChIInChI=1S/C10H11Cl3.C3H6O/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-3(2)4/h4-5H,1-3H3;1-2H3
InChIKeyWCKBDQCUEJFBSE-UHFFFAOYSA-N
MW295.64 g/mol
LogP5.54
Rot. Bonds

About 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one

1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one (PubChem CID 174450533) has the molecular formula C13H17Cl3O and a molecular weight of 295.64 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one.

Molecular Properties

Compound Name1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one
PubChem CID174450533
Molecular FormulaC13H17Cl3O
Molecular Weight295.64 g/mol
Exact Mass294.03
IUPAC Name1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one
SMILESCC(C)(C)c1ccc(Cl)c(Cl)c1Cl.CC(C)=O
InChIInChI=1S/C10H11Cl3.C3H6O/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-3(2)4/h4-5H,1-3H3;1-2H3
InChIKeyWCKBDQCUEJFBSE-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butyl-2,3-dichlorophenyl)acetamide
CID 23531002
3-tert-butyl-2,6-dichlorophenol
CID 130033487
(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine
CID 68760299
1-tert-butyl-2,3-dichloro-4-fluorobenzene
CID 155190053
4-tert-butyl-2,3-dichlorobenzenethiol
CID 23530910
1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
4-tert-butyl-3-chlorobenzoyl chloride
CID 71365749
1,2,3-trichloro-4-[dichloro-[dichloro-(2,3,4-trichlorophenyl)methoxy]methyl]benzene
CID 175026814
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
CID 12858544
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one?
The IUPAC name of 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one (CID 174450533) is 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one.
What is the SMILES notation for 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one?
The canonical SMILES for 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one is CC(C)(C)c1ccc(Cl)c(Cl)c1Cl.CC(C)=O.
What is the InChIKey of 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one?
The InChIKey is WCKBDQCUEJFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3.C3H6O/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-3(2)4/h4-5H,1-3H3;1-2H3.
What are the key properties of 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one?
1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one has a molecular weight of 295.64 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4-trichlorobenzene;propan-2-one is sourced from PubChem (CID 174450533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).