2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one

C13H15ClF2N2O — CID 135176138

IUPAC2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
SMILESNC(C(=O)N1CCCC1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClF2N2O/c14-10-5-3-9(4-6-10)13(15,16)11(17)12(19)18-7-1-2-8-18/h3-6,11H,1-2,7-8,17H2
InChIKeyIGULQMSRQUCJFR-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.38
Rot. Bonds3

About 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one

2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 135176138) has the molecular formula C13H15ClF2N2O and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
PubChem CID135176138
Molecular FormulaC13H15ClF2N2O
Molecular Weight288.73 g/mol
Exact Mass288.08
IUPAC Name2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
SMILESNC(C(=O)N1CCCC1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClF2N2O/c14-10-5-3-9(4-6-10)13(15,16)11(17)12(19)18-7-1-2-8-18/h3-6,11H,1-2,7-8,17H2
InChIKeyIGULQMSRQUCJFR-UHFFFAOYSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one (CID 135176138) is 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one is NC(C(=O)N1CCCC1)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IGULQMSRQUCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O/c14-10-5-3-9(4-6-10)13(15,16)11(17)12(19)18-7-1-2-8-18/h3-6,11H,1-2,7-8,17H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 288.73 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 135176138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).