2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide

C12H8F2N2O4 — CID 107122347

IUPAC2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccoc1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H8F2N2O4/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5H2,(H,15,17)
InChIKeyAJACQMIMTCBLJW-UHFFFAOYSA-N
MW282.20 g/mol
LogP2.40
Rot. Bonds4

About 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide

2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide (PubChem CID 107122347) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide
PubChem CID107122347
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccoc1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H8F2N2O4/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5H2,(H,15,17)
InChIKeyAJACQMIMTCBLJW-UHFFFAOYSA-N
XLogP2.40
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 107121999
2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 107122060
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide (CID 107122347) is 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide is O=C(NCc1ccoc1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide?
The InChIKey is AJACQMIMTCBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c13-8-3-9(11(14)10(4-8)16(18)19)12(17)15-5-7-1-2-20-6-7/h1-4,6H,5H2,(H,15,17).
What are the key properties of 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide?
2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide has a molecular weight of 282.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 107122347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).