[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride

C12H17ClF2N2OS2 — CID 120805466

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2sccc2SC(F)F)C1.Cl
InChIInChI=1S/C12H16F2N2OS2.ClH/c1-12(6-15)3-4-16(7-12)10(17)9-8(2-5-18-9)19-11(13)14;/h2,5,11H,3-4,6-7,15H2,1H3;1H
InChIKeyCXHDDLRGYQGHKX-UHFFFAOYSA-N
MW342.86 g/mol
LogP3.30
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 120805466) has the molecular formula C12H17ClF2N2OS2 and a molecular weight of 342.86 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID120805466
Molecular FormulaC12H17ClF2N2OS2
Molecular Weight342.86 g/mol
Exact Mass342.04
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2sccc2SC(F)F)C1.Cl
InChIInChI=1S/C12H16F2N2OS2.ClH/c1-12(6-15)3-4-16(7-12)10(17)9-8(2-5-18-9)19-11(13)14;/h2,5,11H,3-4,6-7,15H2,1H3;1H
InChIKeyCXHDDLRGYQGHKX-UHFFFAOYSA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide
CID 120807309
[3-(difluoromethylsulfanyl)thiophen-2-yl]-piperidin-1-ylmethanone
CID 71932339
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120806158
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807874
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride (CID 120805466) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride is CC1(CN)CCN(C(=O)c2sccc2SC(F)F)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is CXHDDLRGYQGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS2.ClH/c1-12(6-15)3-4-16(7-12)10(17)9-8(2-5-18-9)19-11(13)14;/h2,5,11H,3-4,6-7,15H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 342.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120805466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).