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

C10H10F3NOS — CID 166641452

IUPAC1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(N)cc1SC(F)(F)F
InChIInChI=1S/C10H10F3NOS/c1-6(15)4-7-2-3-8(14)5-9(7)16-10(11,12)13/h2-3,5H,4,14H2,1H3
InChIKeyPKDRCQZXGRQFKG-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.01
Rot. Bonds3

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

1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166641452) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166641452
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(N)cc1SC(F)(F)F
InChIInChI=1S/C10H10F3NOS/c1-6(15)4-7-2-3-8(14)5-9(7)16-10(11,12)13/h2-3,5H,4,14H2,1H3
InChIKeyPKDRCQZXGRQFKG-UHFFFAOYSA-N
XLogP3.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-[5-amino-2-(chloromethyl)phenyl]propan-2-one
CID 131214073
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640681
3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline
CID 144758231
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-[4-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 118809816
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640675
[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine
CID 170900093

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166641452) is 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)Cc1ccc(N)cc1SC(F)(F)F.
What is the InChIKey of 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is PKDRCQZXGRQFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-6(15)4-7-2-3-8(14)5-9(7)16-10(11,12)13/h2-3,5H,4,14H2,1H3.
What are the key properties of 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 249.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166641452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).