[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C14H19ClF2N2OS — CID 119650528

IUPAC[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(SC(F)F)cc1.Cl
InChIInChI=1S/C14H18F2N2OS.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)20-14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H
InChIKeyCTALZLCBJFYWHK-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.25
Rot. Bonds5

About [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119650528) has the molecular formula C14H19ClF2N2OS and a molecular weight of 336.84 g/mol. Its IUPAC name is [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119650528
Molecular FormulaC14H19ClF2N2OS
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(SC(F)F)cc1.Cl
InChIInChI=1S/C14H18F2N2OS.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)20-14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H
InChIKeyCTALZLCBJFYWHK-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650091
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
N-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 119649550
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
CID 119652316
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119650528) is [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1ccc(SC(F)F)cc1.Cl.
What is the InChIKey of [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is CTALZLCBJFYWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)20-14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H.
What are the key properties of [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119650528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).