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

C10H9ClF3NOS — CID 166641527

IUPAC1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)cc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-4-3-8(16)6-1-2-7(15)9(5-6)17-10(12,13)14/h1-2,5H,3-4,15H2
InChIKeyNRXYZVLFXQOZDS-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.69
Rot. Bonds4

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

1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (PubChem CID 166641527) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
PubChem CID166641527
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)cc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-4-3-8(16)6-1-2-7(15)9(5-6)17-10(12,13)14/h1-2,5H,3-4,15H2
InChIKeyNRXYZVLFXQOZDS-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
4-amino-3-tert-butylsulfanylbenzamide
CID 63356717
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (CID 166641527) is 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is Nc1ccc(C(=O)CCCl)cc1SC(F)(F)F.
What is the InChIKey of 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The InChIKey is NRXYZVLFXQOZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c11-4-3-8(16)6-1-2-7(15)9(5-6)17-10(12,13)14/h1-2,5H,3-4,15H2.
What are the key properties of 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one has a molecular weight of 283.70 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 166641527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).