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

C13H17ClF2N2OS — CID 119486055

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2OS.ClH/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;1H
InChIKeyMJRVCYLBDFLJMS-UHFFFAOYSA-N
MW322.81 g/mol
LogP2.29
Rot. Bonds4

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride (PubChem CID 119486055) has the molecular formula C13H17ClF2N2OS and a molecular weight of 322.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
PubChem CID119486055
Molecular FormulaC13H17ClF2N2OS
Molecular Weight322.81 g/mol
Exact Mass322.07
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2OS.ClH/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;1H
InChIKeyMJRVCYLBDFLJMS-UHFFFAOYSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.29
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
CID 119486056
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
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579461
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775027
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride (CID 119486055) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is MJRVCYLBDFLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS.ClH/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;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 2.29, 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;hydrochloride is sourced from PubChem (CID 119486055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).