3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol

C12H15ClINO — CID 112633652

IUPAC3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(I)cc1Cl
InChIInChI=1S/C12H15ClINO/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyLNLISEYLIAGAFL-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.52
Rot. Bonds2

About 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol

3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633652) has the molecular formula C12H15ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID112633652
Molecular FormulaC12H15ClINO
Molecular Weight351.62 g/mol
Exact Mass350.99
IUPAC Name3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(I)cc1Cl
InChIInChI=1S/C12H15ClINO/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyLNLISEYLIAGAFL-UHFFFAOYSA-N
XLogP3.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol (CID 112633652) is 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc(I)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is LNLISEYLIAGAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6H2,1-2H3.
What are the key properties of 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol?
3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 351.62 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).