2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline

C12H12F2N4O2 — CID 65231889

IUPAC2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)c(C(F)F)c1
InChIInChI=1S/C12H12F2N4O2/c13-12(14)10-5-9(18(19)20)1-2-11(10)16-4-3-8-6-15-7-17-8/h1-2,5-7,12,16H,3-4H2,(H,15,17)
InChIKeyFLDSXWQLLIXWEF-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.91
Rot. Bonds6

About 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline

2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 65231889) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
PubChem CID65231889
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)c(C(F)F)c1
InChIInChI=1S/C12H12F2N4O2/c13-12(14)10-5-9(18(19)20)1-2-11(10)16-4-3-8-6-15-7-17-8/h1-2,5-7,12,16H,3-4H2,(H,15,17)
InChIKeyFLDSXWQLLIXWEF-UHFFFAOYSA-N
XLogP2.91
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline (CID 65231889) is 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCCc2cnc[nH]2)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is FLDSXWQLLIXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c13-12(14)10-5-9(18(19)20)1-2-11(10)16-4-3-8-6-15-7-17-8/h1-2,5-7,12,16H,3-4H2,(H,15,17).
What are the key properties of 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline has a molecular weight of 282.25 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 65231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).