5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one

C12H13Cl3O — CID 103344124

IUPAC5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl3O/c1-8(16)9(5-6-13)7-10-11(14)3-2-4-12(10)15/h2-4,9H,5-7H2,1H3
InChIKeyIBFVBXCNJIALGQ-UHFFFAOYSA-N
MW279.59 g/mol
LogP4.37
Rot. Bonds5

About 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one

5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one (PubChem CID 103344124) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one
PubChem CID103344124
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl3O/c1-8(16)9(5-6-13)7-10-11(14)3-2-4-12(10)15/h2-4,9H,5-7H2,1H3
InChIKeyIBFVBXCNJIALGQ-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
CID 103344218
3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
CID 103344232
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
CID 103344261
2-amino-3-(2,6-dichlorophenyl)-N-methylpropanamide
CID 22946175
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
1,3-dichloro-2-(3-chloro-2-methylbutyl)benzene
CID 63459849
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
CID 82054505
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one (CID 103344124) is 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one is CC(=O)C(CCCl)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one?
The InChIKey is IBFVBXCNJIALGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O/c1-8(16)9(5-6-13)7-10-11(14)3-2-4-12(10)15/h2-4,9H,5-7H2,1H3.
What are the key properties of 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one?
5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one has a molecular weight of 279.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one is sourced from PubChem (CID 103344124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).