2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine

C11H15F2NS — CID 84794692

IUPAC2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccccc1SCC(F)F
InChIInChI=1S/C11H15F2NS/c1-8(6-14)9-4-2-3-5-10(9)15-7-11(12)13/h2-5,8,11H,6-7,14H2,1H3
InChIKeyIWSQZXXLRKIHLG-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine

2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine (PubChem CID 84794692) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine
PubChem CID84794692
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccccc1SCC(F)F
InChIInChI=1S/C11H15F2NS/c1-8(6-14)9-4-2-3-5-10(9)15-7-11(12)13/h2-5,8,11H,6-7,14H2,1H3
InChIKeyIWSQZXXLRKIHLG-UHFFFAOYSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine (CID 84794692) is 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine is CC(CN)c1ccccc1SCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine?
The InChIKey is IWSQZXXLRKIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-8(6-14)9-4-2-3-5-10(9)15-7-11(12)13/h2-5,8,11H,6-7,14H2,1H3.
What are the key properties of 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine?
2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 84794692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).