1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

C17H24F2N2S — CID 56574762

IUPAC1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESFC(F)Sc1ccc(CN2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C17H24F2N2S/c18-17(19)22-16-7-5-14(6-8-16)12-21-11-3-4-15(21)13-20-9-1-2-10-20/h5-8,15,17H,1-4,9-13H2
InChIKeyMVTJOLCOXYHSEI-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.06
Rot. Bonds6

About 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine (PubChem CID 56574762) has the molecular formula C17H24F2N2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
PubChem CID56574762
Molecular FormulaC17H24F2N2S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESFC(F)Sc1ccc(CN2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C17H24F2N2S/c18-17(19)22-16-7-5-14(6-8-16)12-21-11-3-4-15(21)13-20-9-1-2-10-20/h5-8,15,17H,1-4,9-13H2
InChIKeyMVTJOLCOXYHSEI-UHFFFAOYSA-N
XLogP4.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99932857
N-[(3S)-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 94801163
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
[1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanamine
CID 115524682
N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62580001
1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 156608186
[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 14709038
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 75467118
1-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249108
2-(chloromethyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 65489547
[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 90478034
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine (CID 56574762) is 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine.
What is the SMILES notation for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The canonical SMILES for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine is FC(F)Sc1ccc(CN2CCCC2CN2CCCC2)cc1.
What is the InChIKey of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The InChIKey is MVTJOLCOXYHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2S/c18-17(19)22-16-7-5-14(6-8-16)12-21-11-3-4-15(21)13-20-9-1-2-10-20/h5-8,15,17H,1-4,9-13H2.
What are the key properties of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine has a molecular weight of 326.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 56574762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).