2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one

C11H9Cl2F3O — CID 146009571

IUPAC2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H9Cl2F3O/c1-2-8(12)10(17)7-5-6(11(14,15)16)3-4-9(7)13/h3-5,8H,2H2,1H3
InChIKeyCKBNYJSPYHIYCC-UHFFFAOYSA-N
MW285.09 g/mol
LogP4.56
Rot. Bonds3

About 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one

2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 146009571) has the molecular formula C11H9Cl2F3O and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
PubChem CID146009571
Molecular FormulaC11H9Cl2F3O
Molecular Weight285.09 g/mol
Exact Mass284.00
IUPAC Name2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H9Cl2F3O/c1-2-8(12)10(17)7-5-6(11(14,15)16)3-4-9(7)13/h3-5,8H,2H2,1H3
InChIKeyCKBNYJSPYHIYCC-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 54.56
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

2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium
CID 91608727
1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
CID 166641473
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one (CID 146009571) is 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one is CCC(Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is CKBNYJSPYHIYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3O/c1-2-8(12)10(17)7-5-6(11(14,15)16)3-4-9(7)13/h3-5,8H,2H2,1H3.
What are the key properties of 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one?
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 285.09 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 146009571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).