1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one

C11H10ClF3OS — CID 166640798

IUPAC1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC(F)(F)F)c1CCl
InChIInChI=1S/C11H10ClF3OS/c1-2-9(16)7-4-3-5-10(8(7)6-12)17-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyNJVQNKGLERIZRQ-UHFFFAOYSA-N
MW282.71 g/mol
LogP4.63
Rot. Bonds4

About 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166640798) has the molecular formula C11H10ClF3OS and a molecular weight of 282.71 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166640798
Molecular FormulaC11H10ClF3OS
Molecular Weight282.71 g/mol
Exact Mass282.01
IUPAC Name1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC(F)(F)F)c1CCl
InChIInChI=1S/C11H10ClF3OS/c1-2-9(16)7-4-3-5-10(8(7)6-12)17-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyNJVQNKGLERIZRQ-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
CID 170860575
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166640798) is 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1cccc(SC(F)(F)F)c1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is NJVQNKGLERIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3OS/c1-2-9(16)7-4-3-5-10(8(7)6-12)17-11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 282.71 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166640798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).