1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine

C15H15F2NS — CID 61034381

IUPAC1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine
SMILESCC(N)c1ccc(-c2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C15H15F2NS/c1-10(18)11-2-4-12(5-3-11)13-6-8-14(9-7-13)19-15(16)17/h2-10,15H,18H2,1H3
InChIKeyXJERDRGBQHEMTH-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.69
Rot. Bonds4

About 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine

1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine (PubChem CID 61034381) has the molecular formula C15H15F2NS and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine
PubChem CID61034381
Molecular FormulaC15H15F2NS
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine
SMILESCC(N)c1ccc(-c2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C15H15F2NS/c1-10(18)11-2-4-12(5-3-11)13-6-8-14(9-7-13)19-15(16)17/h2-10,15H,18H2,1H3
InChIKeyXJERDRGBQHEMTH-UHFFFAOYSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine?
The IUPAC name of 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine (CID 61034381) is 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine is CC(N)c1ccc(-c2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine?
The InChIKey is XJERDRGBQHEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NS/c1-10(18)11-2-4-12(5-3-11)13-6-8-14(9-7-13)19-15(16)17/h2-10,15H,18H2,1H3.
What are the key properties of 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine?
1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine has a molecular weight of 279.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 61034381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).