4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one

C13H14Cl2O — CID 10848723

IUPAC4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2O/c14-12-6-3-10(8-13(12)15)7-9-1-4-11(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2
InChIKeyYCXYQWCKHSPZSV-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.30
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one

4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one (PubChem CID 10848723) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one
PubChem CID10848723
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2O/c14-12-6-3-10(8-13(12)15)7-9-1-4-11(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2
InChIKeyYCXYQWCKHSPZSV-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one (CID 10848723) is 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one is O=C1CCC(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one?
The InChIKey is YCXYQWCKHSPZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c14-12-6-3-10(8-13(12)15)7-9-1-4-11(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one?
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one has a molecular weight of 257.16 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 10848723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).