3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C14H16F3N3O3 — CID 75386188

IUPAC3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(NCc2cccc([N+](=O)[O-])c2)CCCN1CC(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-19-6-2-5-12(13(19)21)18-8-10-3-1-4-11(7-10)20(22)23/h1,3-4,7,12,18H,2,5-6,8-9H2
InChIKeyCJUYKFZMBHVROJ-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.24
Rot. Bonds5

About 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 75386188) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID75386188
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(NCc2cccc([N+](=O)[O-])c2)CCCN1CC(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-19-6-2-5-12(13(19)21)18-8-10-3-1-4-11(7-10)20(22)23/h1,3-4,7,12,18H,2,5-6,8-9H2
InChIKeyCJUYKFZMBHVROJ-UHFFFAOYSA-N
XLogP2.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-3-[(4-fluoro-3-methoxyphenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97242296
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione
CID 62505760
(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 124861798
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 75386188) is 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1C(NCc2cccc([N+](=O)[O-])c2)CCCN1CC(F)(F)F.
What is the InChIKey of 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is CJUYKFZMBHVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)9-19-6-2-5-12(13(19)21)18-8-10-3-1-4-11(7-10)20(22)23/h1,3-4,7,12,18H,2,5-6,8-9H2.
What are the key properties of 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 331.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 75386188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).