4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one

C13H14Cl2O — CID 83261963

IUPAC4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCC(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H14Cl2O/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2
InChIKeyZFILPSNUNRFKNB-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.30
Rot. Bonds2

About 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one

4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one (PubChem CID 83261963) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one
PubChem CID83261963
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCC(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H14Cl2O/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2
InChIKeyZFILPSNUNRFKNB-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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Related Compounds

3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one
CID 103050383
4-[(2,5-dichlorophenyl)methyl]piperidin-1-amine
CID 141012571
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 10848723
4-[(2,5-difluorophenyl)methyl]cyclohexan-1-one
CID 83261542
2-[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]acetic acid;hydrochloride
CID 154749832
2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
CID 65316741
2-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 65316836
4-[(2,5-dichlorophenyl)methyl]-1,3-oxazolidine-2,5-dione
CID 137332959
3-(4-chlorophenyl)-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029870
3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
CID 23029995
3-cyclohexyl-5-[[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23028986
2-[(2,5-dichlorophenyl)methyl]-2,3-dihydroinden-1-one
CID 65316693

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one (CID 83261963) is 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one is O=C1CCC(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one?
The InChIKey is ZFILPSNUNRFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h3,6,8-9H,1-2,4-5,7H2.
What are the key properties of 4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one?
4-[(2,5-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-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 83261963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).