2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H18F2N2O — CID 115618240

IUPAC2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1cccc(F)c1F)C(=O)N1CCCC1
InChIInChI=1S/C14H18F2N2O/c1-10(14(19)18-7-2-3-8-18)17-9-11-5-4-6-12(15)13(11)16/h4-6,10,17H,2-3,7-9H2,1H3
InChIKeyKYMLJATXMUEZAK-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.07
Rot. Bonds4

About 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115618240) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115618240
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1cccc(F)c1F)C(=O)N1CCCC1
InChIInChI=1S/C14H18F2N2O/c1-10(14(19)18-7-2-3-8-18)17-9-11-5-4-6-12(15)13(11)16/h4-6,10,17H,2-3,7-9H2,1H3
InChIKeyKYMLJATXMUEZAK-UHFFFAOYSA-N
XLogP2.07
TPSA32.34 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
2-[(2,4-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62050086
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
2-[(2-ethoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115591500
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270
3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 115615985
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115618240) is 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CC(NCc1cccc(F)c1F)C(=O)N1CCCC1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KYMLJATXMUEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-10(14(19)18-7-2-3-8-18)17-9-11-5-4-6-12(15)13(11)16/h4-6,10,17H,2-3,7-9H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115618240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).