4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one

C14H17Cl2NO — CID 12595651

IUPAC4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one
SMILESCN(C)C1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1
InChIInChI=1S/C14H17Cl2NO/c1-17(2)14(7-5-11(18)6-8-14)10-3-4-12(15)13(16)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyLBJMSHMOGAFVLE-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.89
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one

4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one (PubChem CID 12595651) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one
PubChem CID12595651
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one
SMILESCN(C)C1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1
InChIInChI=1S/C14H17Cl2NO/c1-17(2)14(7-5-11(18)6-8-14)10-3-4-12(15)13(16)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyLBJMSHMOGAFVLE-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one (CID 12595651) is 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one is CN(C)C1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one?
The InChIKey is LBJMSHMOGAFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-17(2)14(7-5-11(18)6-8-14)10-3-4-12(15)13(16)9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one?
4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one has a molecular weight of 286.20 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(dimethylamino)cyclohexan-1-one is sourced from PubChem (CID 12595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).