1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine

C10H12F3NS — CID 6452725

IUPAC1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H12F3NS/c1-7(14)5-8-3-2-4-9(6-8)15-10(11,12)13/h2-4,6-7H,5,14H2,1H3
InChIKeyKNAYQGVZGNYISX-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.19
Rot. Bonds3

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

1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine (PubChem CID 6452725) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine
PubChem CID6452725
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H12F3NS/c1-7(14)5-8-3-2-4-9(6-8)15-10(11,12)13/h2-4,6-7H,5,14H2,1H3
InChIKeyKNAYQGVZGNYISX-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine (CID 6452725) is 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine is CC(N)Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The InChIKey is KNAYQGVZGNYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-7(14)5-8-3-2-4-9(6-8)15-10(11,12)13/h2-4,6-7H,5,14H2,1H3.
What are the key properties of 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine has a molecular weight of 235.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 6452725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).