(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone

C15H18ClIO — CID 103214151

IUPAC(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(I)c(Cl)c2)CC1C
InChIInChI=1S/C15H18ClIO/c1-9-3-4-11(7-10(9)2)15(18)12-5-6-14(17)13(16)8-12/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyHPAUBIAKWDFRBP-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.20
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone

(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 103214151) has the molecular formula C15H18ClIO and a molecular weight of 376.67 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID103214151
Molecular FormulaC15H18ClIO
Molecular Weight376.67 g/mol
Exact Mass376.01
IUPAC Name(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(I)c(Cl)c2)CC1C
InChIInChI=1S/C15H18ClIO/c1-9-3-4-11(7-10(9)2)15(18)12-5-6-14(17)13(16)8-12/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyHPAUBIAKWDFRBP-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone (CID 103214151) is (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)c2ccc(I)c(Cl)c2)CC1C.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is HPAUBIAKWDFRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIO/c1-9-3-4-11(7-10(9)2)15(18)12-5-6-14(17)13(16)8-12/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 376.67 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 103214151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).