1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene

C11H13Cl3 — CID 58062452

IUPAC1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H13Cl3/c1-11(2,3)6-7-4-5-8(12)10(14)9(7)13/h4-5H,6H2,1-3H3
InChIKeyFZHRJOPWNOAOBD-UHFFFAOYSA-N
MW251.58 g/mol
LogP5.24
Rot. Bonds1

About 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene

1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene (PubChem CID 58062452) has the molecular formula C11H13Cl3 and a molecular weight of 251.58 g/mol. Its IUPAC name is 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene
PubChem CID58062452
Molecular FormulaC11H13Cl3
Molecular Weight251.58 g/mol
Exact Mass250.01
IUPAC Name1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H13Cl3/c1-11(2,3)6-7-4-5-8(12)10(14)9(7)13/h4-5H,6H2,1-3H3
InChIKeyFZHRJOPWNOAOBD-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene?
The IUPAC name of 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene (CID 58062452) is 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene.
What is the SMILES notation for 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene?
The canonical SMILES for 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene is CC(C)(C)Cc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene?
The InChIKey is FZHRJOPWNOAOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3/c1-11(2,3)6-7-4-5-8(12)10(14)9(7)13/h4-5H,6H2,1-3H3.
What are the key properties of 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene?
1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene has a molecular weight of 251.58 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-(2,2-dimethylpropyl)benzene is sourced from PubChem (CID 58062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).