[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone

C14H18F2N2OS — CID 120807609

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
SMILESCC1(CN)CCN(C(=O)c2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C14H18F2N2OS/c1-14(8-17)6-7-18(9-14)12(19)10-2-4-11(5-3-10)20-13(15)16/h2-5,13H,6-9,17H2,1H3
InChIKeyJRVCFZYORSDEEE-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.81
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone (PubChem CID 120807609) has the molecular formula C14H18F2N2OS and a molecular weight of 300.37 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
PubChem CID120807609
Molecular FormulaC14H18F2N2OS
Molecular Weight300.37 g/mol
Exact Mass300.11
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
SMILESCC1(CN)CCN(C(=O)c2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C14H18F2N2OS/c1-14(8-17)6-7-18(9-14)12(19)10-2-4-11(5-3-10)20-13(15)16/h2-5,13H,6-9,17H2,1H3
InChIKeyJRVCFZYORSDEEE-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride
CID 120805466
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
CID 120807046
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 120805376
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
N-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 120804908
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone;dihydrochloride
CID 120805286

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone (CID 120807609) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone is CC1(CN)CCN(C(=O)c2ccc(SC(F)F)cc2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The InChIKey is JRVCFZYORSDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS/c1-14(8-17)6-7-18(9-14)12(19)10-2-4-11(5-3-10)20-13(15)16/h2-5,13H,6-9,17H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone has a molecular weight of 300.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 120807609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).