3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C15H20F2N2O — CID 116789287

IUPAC3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCC(F)(F)c1ccccc1)N1CCCC1
InChIInChI=1S/C15H20F2N2O/c16-15(17,13-6-2-1-3-7-13)12-18-9-8-14(20)19-10-4-5-11-19/h1-3,6-7,18H,4-5,8-12H2
InChIKeyJLCCEVGPIJBXSI-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.38
Rot. Bonds6

About 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 116789287) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID116789287
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCC(F)(F)c1ccccc1)N1CCCC1
InChIInChI=1S/C15H20F2N2O/c16-15(17,13-6-2-1-3-7-13)12-18-9-8-14(20)19-10-4-5-11-19/h1-3,6-7,18H,4-5,8-12H2
InChIKeyJLCCEVGPIJBXSI-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030919
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
12-(benzylamino)-1-pyrrolidin-1-yldodecan-1-one
CID 146255651
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetic acid
CID 115581972
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
5,5-difluoro-5-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 146723962
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
1-[2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethyl]pyridin-2-one
CID 112689214
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 116789287) is 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCC(F)(F)c1ccccc1)N1CCCC1.
What is the InChIKey of 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JLCCEVGPIJBXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c16-15(17,13-6-2-1-3-7-13)12-18-9-8-14(20)19-10-4-5-11-19/h1-3,6-7,18H,4-5,8-12H2.
What are the key properties of 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 282.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 116789287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).