1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one

C15H19FN2O3 — CID 69068115

IUPAC1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one
SMILESCCC(C1CCN(Cc2ccc(F)cc2)C(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C15H19FN2O3/c1-2-14(18(20)21)12-7-8-17(15(19)9-12)10-11-3-5-13(16)6-4-11/h3-6,12,14H,2,7-10H2,1H3
InChIKeyDMCKRNTZAIHYKN-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.62
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one

1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one (PubChem CID 69068115) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one
PubChem CID69068115
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one
SMILESCCC(C1CCN(Cc2ccc(F)cc2)C(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C15H19FN2O3/c1-2-14(18(20)21)12-7-8-17(15(19)9-12)10-11-3-5-13(16)6-4-11/h3-6,12,14H,2,7-10H2,1H3
InChIKeyDMCKRNTZAIHYKN-UHFFFAOYSA-N
XLogP2.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
4-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 144662384
4-ethyl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 166827609
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883955
4-[(4-fluorophenyl)methyl]-1-propan-2-yl-1,4-diazepan-5-one
CID 26334076
3-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64878994
2-ethyl-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919406
5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
CID 126466113
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one (CID 69068115) is 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one is CCC(C1CCN(Cc2ccc(F)cc2)C(=O)C1)[N+](=O)[O-].
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one?
The InChIKey is DMCKRNTZAIHYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-14(18(20)21)12-7-8-17(15(19)9-12)10-11-3-5-13(16)6-4-11/h3-6,12,14H,2,7-10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one?
1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one has a molecular weight of 294.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(1-nitropropyl)piperidin-2-one is sourced from PubChem (CID 69068115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).