2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine

C10H13F2NS — CID 84683033

IUPAC2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine
SMILESNCCc1cccc(SCC(F)F)c1
InChIInChI=1S/C10H13F2NS/c11-10(12)7-14-9-3-1-2-8(6-9)4-5-13/h1-3,6,10H,4-5,7,13H2
InChIKeyIUBLAZSTTXCTAH-UHFFFAOYSA-N
MW217.28 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine

2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine (PubChem CID 84683033) has the molecular formula C10H13F2NS and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine
PubChem CID84683033
Molecular FormulaC10H13F2NS
Molecular Weight217.28 g/mol
Exact Mass217.07
IUPAC Name2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine
SMILESNCCc1cccc(SCC(F)F)c1
InChIInChI=1S/C10H13F2NS/c11-10(12)7-14-9-3-1-2-8(6-9)4-5-13/h1-3,6,10H,4-5,7,13H2
InChIKeyIUBLAZSTTXCTAH-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine (CID 84683033) is 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine is NCCc1cccc(SCC(F)F)c1.
What is the InChIKey of 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine?
The InChIKey is IUBLAZSTTXCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NS/c11-10(12)7-14-9-3-1-2-8(6-9)4-5-13/h1-3,6,10H,4-5,7,13H2.
What are the key properties of 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine?
2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine has a molecular weight of 217.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 84683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).