2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

C19H20FN5O8 — CID 155569849

IUPAC2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESO=C(CNc1ccc(F)cc1)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O.C6H3N3O7/c14-11-4-6-12(7-5-11)15-10-13(17)16-8-2-1-3-9-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,15H,1-3,8-10H2;1-2,10H
InChIKeyMWEVTBMARQBRPO-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.37
Rot. Bonds6

About 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (PubChem CID 155569849) has the molecular formula C19H20FN5O8 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
PubChem CID155569849
Molecular FormulaC19H20FN5O8
Molecular Weight465.39 g/mol
Exact Mass465.13
IUPAC Name2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESO=C(CNc1ccc(F)cc1)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O.C6H3N3O7/c14-11-4-6-12(7-5-11)15-10-13(17)16-8-2-1-3-9-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,15H,1-3,8-10H2;1-2,10H
InChIKeyMWEVTBMARQBRPO-UHFFFAOYSA-N
XLogP3.37
TPSA181.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The IUPAC name of 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (CID 155569849) is 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The canonical SMILES for 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is O=C(CNc1ccc(F)cc1)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The InChIKey is MWEVTBMARQBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O.C6H3N3O7/c14-11-4-6-12(7-5-11)15-10-13(17)16-8-2-1-3-9-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,15H,1-3,8-10H2;1-2,10H.
What are the key properties of 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol has a molecular weight of 465.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is sourced from PubChem (CID 155569849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).