2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide

C12H14F2N4O3 — CID 104699486

IUPAC2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
SMILESCN1CCN(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14F2N4O3/c1-16-2-4-17(5-3-16)15-12(19)8-6-10(14)11(18(20)21)7-9(8)13/h6-7H,2-5H2,1H3,(H,15,19)
InChIKeyVAQUKMRHLLEXAL-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.77
Rot. Bonds3

About 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide

2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide (PubChem CID 104699486) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
PubChem CID104699486
Molecular FormulaC12H14F2N4O3
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
SMILESCN1CCN(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14F2N4O3/c1-16-2-4-17(5-3-16)15-12(19)8-6-10(14)11(18(20)21)7-9(8)13/h6-7H,2-5H2,1H3,(H,15,19)
InChIKeyVAQUKMRHLLEXAL-UHFFFAOYSA-N
XLogP0.77
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 83014030
2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 67159216
4-hydrazinyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 83015290
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705201
4-fluoro-5-hydrazinyl-2-nitro-N-piperidin-1-ylbenzamide
CID 83016957
3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
CID 166394149
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
2,5-difluoro-N-(4-fluorophenyl)-4-nitrobenzamide
CID 115736092
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide (CID 104699486) is 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide is CN1CCN(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide?
The InChIKey is VAQUKMRHLLEXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-16-2-4-17(5-3-16)15-12(19)8-6-10(14)11(18(20)21)7-9(8)13/h6-7H,2-5H2,1H3,(H,15,19).
What are the key properties of 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide?
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide has a molecular weight of 300.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide is sourced from PubChem (CID 104699486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).