[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone

C13H16F2N2O — CID 120805675

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESCC1(CN)CCN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C13H16F2N2O/c1-13(7-16)5-6-17(8-13)12(18)9-3-2-4-10(14)11(9)15/h2-4H,5-8,16H2,1H3
InChIKeyYXYGTJJWHBNZBY-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.78
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone (PubChem CID 120805675) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
PubChem CID120805675
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESCC1(CN)CCN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C13H16F2N2O/c1-13(7-16)5-6-17(8-13)12(18)9-3-2-4-10(14)11(9)15/h2-4H,5-8,16H2,1H3
InChIKeyYXYGTJJWHBNZBY-UHFFFAOYSA-N
XLogP1.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 120804153
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(N-methylanilino)phenyl]methanone;hydrochloride
CID 120810010
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone (CID 120805675) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone is CC1(CN)CCN(C(=O)c2cccc(F)c2F)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone?
The InChIKey is YXYGTJJWHBNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-13(7-16)5-6-17(8-13)12(18)9-3-2-4-10(14)11(9)15/h2-4H,5-8,16H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone has a molecular weight of 254.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 120805675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).