1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone

C13H16F2N2OS — CID 119486056

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
SMILESNCC1CCN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2OS/c14-11-2-1-10(5-12(11)15)19-8-13(18)17-4-3-9(6-16)7-17/h1-2,5,9H,3-4,6-8,16H2
InChIKeyFPPIYASILMIHTB-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.86
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone (PubChem CID 119486056) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
PubChem CID119486056
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
SMILESNCC1CCN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2OS/c14-11-2-1-10(5-12(11)15)19-8-13(18)17-4-3-9(6-16)7-17/h1-2,5,9H,3-4,6-8,16H2
InChIKeyFPPIYASILMIHTB-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775027
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579461
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone (CID 119486056) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone is NCC1CCN(C(=O)CSc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The InChIKey is FPPIYASILMIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c14-11-2-1-10(5-12(11)15)19-8-13(18)17-4-3-9(6-16)7-17/h1-2,5,9H,3-4,6-8,16H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone has a molecular weight of 286.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 119486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).