1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

C10H9ClF3NOS — CID 118854842

IUPAC1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(SC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NOS/c1-5(16)9(11)6-2-7(15)4-8(3-6)17-10(12,13)14/h2-4,9H,15H2,1H3
InChIKeySHBYGIUWTLPYBA-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.75
Rot. Bonds3

About 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 118854842) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID118854842
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(SC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NOS/c1-5(16)9(11)6-2-7(15)4-8(3-6)17-10(12,13)14/h2-4,9H,15H2,1H3
InChIKeySHBYGIUWTLPYBA-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.75
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'}

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Related Compounds

1-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
CID 131054446
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one
CID 130901080

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (CID 118854842) is 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cc(N)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is SHBYGIUWTLPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c1-5(16)9(11)6-2-7(15)4-8(3-6)17-10(12,13)14/h2-4,9H,15H2,1H3.
What are the key properties of 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one has a molecular weight of 283.70 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 118854842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).