1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine

C13H18F2N2S — CID 64925477

IUPAC1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine
SMILESCCC1CN(c2ccccc2SC(F)F)CCN1
InChIInChI=1S/C13H18F2N2S/c1-2-10-9-17(8-7-16-10)11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,2,7-9H2,1H3
InChIKeySNDNBUYKVTVOEH-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.19
Rot. Bonds4

About 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine

1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine (PubChem CID 64925477) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine
PubChem CID64925477
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine
SMILESCCC1CN(c2ccccc2SC(F)F)CCN1
InChIInChI=1S/C13H18F2N2S/c1-2-10-9-17(8-7-16-10)11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,2,7-9H2,1H3
InChIKeySNDNBUYKVTVOEH-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine (CID 64925477) is 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine is CCC1CN(c2ccccc2SC(F)F)CCN1.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine?
The InChIKey is SNDNBUYKVTVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-2-10-9-17(8-7-16-10)11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,2,7-9H2,1H3.
What are the key properties of 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine?
1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine has a molecular weight of 272.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfanyl)phenyl]-3-ethylpiperazine is sourced from PubChem (CID 64925477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).