1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

C10H9ClF3NOS — CID 118832405

IUPAC1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESNc1cc(CC(=O)CCl)ccc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-5-7(16)3-6-1-2-9(8(15)4-6)17-10(12,13)14/h1-2,4H,3,5,15H2
InChIKeyISEDQVMCXFHZLX-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.23
Rot. Bonds4

About 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (PubChem CID 118832405) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
PubChem CID118832405
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESNc1cc(CC(=O)CCl)ccc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-5-7(16)3-6-1-2-9(8(15)4-6)17-10(12,13)14/h1-2,4H,3,5,15H2
InChIKeyISEDQVMCXFHZLX-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-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-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641527
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (CID 118832405) is 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is Nc1cc(CC(=O)CCl)ccc1SC(F)(F)F.
What is the InChIKey of 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The InChIKey is ISEDQVMCXFHZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c11-5-7(16)3-6-1-2-9(8(15)4-6)17-10(12,13)14/h1-2,4H,3,5,15H2.
What are the key properties of 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one has a molecular weight of 283.70 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 118832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).