2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide

C13H14F2N2O4 — CID 107122408

IUPAC2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O4/c1-3-4-16(5-6-21-2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3
InChIKeyRNFJOBYMDPHJJR-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.15
Rot. Bonds7

About 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide

2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide (PubChem CID 107122408) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
PubChem CID107122408
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O4/c1-3-4-16(5-6-21-2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3
InChIKeyRNFJOBYMDPHJJR-UHFFFAOYSA-N
XLogP2.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
CID 103297585
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
2-hydroxy-5-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339084
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103528752
2-bromo-N-(2-methoxyethyl)-N-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 103339064
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide (CID 107122408) is 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide is C=CCN(CCOC)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is RNFJOBYMDPHJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-3-4-16(5-6-21-2)13(18)10-7-9(14)8-11(12(10)15)17(19)20/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide?
2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 300.26 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 107122408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).