2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone

C24H23F2N3O3 — CID 143284473

IUPAC2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone
SMILESCC(F)(F)c1ccccc1CC(=O)N1CCCCN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H23F2N3O3/c1-24(25,26)20-11-5-2-8-17(20)16-23(30)28-15-7-6-14-27(28)21-12-13-22(29(31)32)19-10-4-3-9-18(19)21/h2-5,8-13H,6-7,14-16H2,1H3
InChIKeyJBODSGMACMICIW-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.45
Rot. Bonds5

About 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone

2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone (PubChem CID 143284473) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone
PubChem CID143284473
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone
SMILESCC(F)(F)c1ccccc1CC(=O)N1CCCCN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H23F2N3O3/c1-24(25,26)20-11-5-2-8-17(20)16-23(30)28-15-7-6-14-27(28)21-12-13-22(29(31)32)19-10-4-3-9-18(19)21/h2-5,8-13H,6-7,14-16H2,1H3
InChIKeyJBODSGMACMICIW-UHFFFAOYSA-N
XLogP5.45
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
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

1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91213531
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561
N,N-dimethyl-2-(4-nitronaphthalen-1-yl)acetamide
CID 130276401
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone?
The IUPAC name of 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone (CID 143284473) is 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone is CC(F)(F)c1ccccc1CC(=O)N1CCCCN1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone?
The InChIKey is JBODSGMACMICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-24(25,26)20-11-5-2-8-17(20)16-23(30)28-15-7-6-14-27(28)21-12-13-22(29(31)32)19-10-4-3-9-18(19)21/h2-5,8-13H,6-7,14-16H2,1H3.
What are the key properties of 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone?
2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone has a molecular weight of 439.46 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)phenyl]-1-[2-(4-nitronaphthalen-1-yl)diazinan-1-yl]ethanone is sourced from PubChem (CID 143284473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).