3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H18ClFN2O — CID 114452198

IUPAC3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1cc(F)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C14H18ClFN2O/c15-12-7-11(8-13(16)9-12)10-17-4-3-14(19)18-5-1-2-6-18/h7-9,17H,1-6,10H2
InChIKeyZYIRWPIFNCBYLG-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.58
Rot. Bonds5

About 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114452198) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114452198
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1cc(F)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C14H18ClFN2O/c15-12-7-11(8-13(16)9-12)10-17-4-3-14(19)18-5-1-2-6-18/h7-9,17H,1-6,10H2
InChIKeyZYIRWPIFNCBYLG-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.58
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

4-[(3-chloro-5-fluorophenyl)methylamino]butanamide
CID 114452625
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[2-(4-chlorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013807
3-[(5-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 102881036
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N-[(3,5-dichlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 61037688
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 114452198) is 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1cc(F)cc(Cl)c1)N1CCCC1.
What is the InChIKey of 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ZYIRWPIFNCBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c15-12-7-11(8-13(16)9-12)10-17-4-3-14(19)18-5-1-2-6-18/h7-9,17H,1-6,10H2.
What are the key properties of 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 284.76 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114452198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).