2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

C14H18F2N2O — CID 106531741

IUPAC2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNCC(Cc1cc(F)cc(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C14H18F2N2O/c15-12-6-10(7-13(16)8-12)5-11(9-17)14(19)18-3-1-2-4-18/h6-8,11H,1-5,9,17H2
InChIKeyUTBNVCYNLIOPSH-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.70
Rot. Bonds4

About 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 106531741) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID106531741
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNCC(Cc1cc(F)cc(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C14H18F2N2O/c15-12-6-10(7-13(16)8-12)5-11(9-17)14(19)18-3-1-2-4-18/h6-8,11H,1-5,9,17H2
InChIKeyUTBNVCYNLIOPSH-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-3-(2,4-difluorophenyl)-1-piperidin-1-ylpropan-1-one
CID 62082608
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
2-(aminomethyl)-3-(2,5-dimethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 62082064
2-[2-(3,5-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62306110
2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 62081897
2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
CID 79584553
1-amino-3-(3,5-difluorophenyl)propan-2-ol
CID 83442505
2-(aminomethyl)-1-piperidin-1-yl-3-(3-propan-2-ylimidazol-4-yl)propan-1-one
CID 66131489
2-(aminomethyl)-3-(furan-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 63204199
2-(aminomethyl)-3-cyclopentyl-1-pyrrolidin-1-ylpropan-1-one
CID 62314874
2-(aminomethyl)-5-methyl-4-propan-2-yl-1-pyrrolidin-1-ylhexan-1-one
CID 114281945

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 106531741) is 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is NCC(Cc1cc(F)cc(F)c1)C(=O)N1CCCC1.
What is the InChIKey of 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UTBNVCYNLIOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c15-12-6-10(7-13(16)8-12)5-11(9-17)14(19)18-3-1-2-4-18/h6-8,11H,1-5,9,17H2.
What are the key properties of 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 106531741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).