2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline

C11H14F2N4O2 — CID 18792757

IUPAC2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
SMILESCN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2F)CC1
InChIInChI=1S/C11H14F2N4O2/c1-15-2-4-16(5-3-15)11-7(12)6-8(17(18)19)10(14)9(11)13/h6H,2-5,14H2,1H3
InChIKeyDMNYBMPBNCHUQK-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.21
Rot. Bonds2

About 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline

2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline (PubChem CID 18792757) has the molecular formula C11H14F2N4O2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
PubChem CID18792757
Molecular FormulaC11H14F2N4O2
Molecular Weight272.25 g/mol
Exact Mass272.11
IUPAC Name2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
SMILESCN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2F)CC1
InChIInChI=1S/C11H14F2N4O2/c1-15-2-4-16(5-3-15)11-7(12)6-8(17(18)19)10(14)9(11)13/h6H,2-5,14H2,1H3
InChIKeyDMNYBMPBNCHUQK-UHFFFAOYSA-N
XLogP1.21
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The IUPAC name of 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline (CID 18792757) is 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline is CN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2F)CC1.
What is the InChIKey of 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The InChIKey is DMNYBMPBNCHUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O2/c1-15-2-4-16(5-3-15)11-7(12)6-8(17(18)19)10(14)9(11)13/h6H,2-5,14H2,1H3.
What are the key properties of 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline has a molecular weight of 272.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline is sourced from PubChem (CID 18792757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).