4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C16H22F2N2O2 — CID 124612549

IUPAC4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCN(C(=O)CCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C16H22F2N2O2/c1-19-10-12-6-7-20(11-12)16(21)3-2-8-22-15-5-4-13(17)9-14(15)18/h4-5,9,12,19H,2-3,6-8,10-11H2,1H3/t12-/m1/s1
InChIKeyKFCCYDCPIFKMDC-GFCCVEGCSA-N
MW312.36 g/mol
LogP2.19
Rot. Bonds7

About 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 124612549) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID124612549
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCN(C(=O)CCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C16H22F2N2O2/c1-19-10-12-6-7-20(11-12)16(21)3-2-8-22-15-5-4-13(17)9-14(15)18/h4-5,9,12,19H,2-3,6-8,10-11H2,1H3/t12-/m1/s1
InChIKeyKFCCYDCPIFKMDC-GFCCVEGCSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56504321
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 124612549) is 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNC[C@H]1CCN(C(=O)CCCOc2ccc(F)cc2F)C1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KFCCYDCPIFKMDC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-19-10-12-6-7-20(11-12)16(21)3-2-8-22-15-5-4-13(17)9-14(15)18/h4-5,9,12,19H,2-3,6-8,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 312.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124612549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).