3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide

C13H15FN2O4 — CID 115700380

IUPAC3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
SMILESC=C(C)COCCNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)10-3-4-12(16(18)19)11(14)7-10/h3-4,7H,1,5-6,8H2,2H3,(H,15,17)
InChIKeyJSYPTZXZSAQYNO-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.06
Rot. Bonds7

About 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide

3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide (PubChem CID 115700380) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
PubChem CID115700380
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
SMILESC=C(C)COCCNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)10-3-4-12(16(18)19)11(14)7-10/h3-4,7H,1,5-6,8H2,2H3,(H,15,17)
InChIKeyJSYPTZXZSAQYNO-UHFFFAOYSA-N
XLogP2.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide
CID 115627360
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
CID 114309408
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
2,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699987
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide (CID 115700380) is 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide is C=C(C)COCCNC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide?
The InChIKey is JSYPTZXZSAQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-9(2)8-20-6-5-15-13(17)10-3-4-12(16(18)19)11(14)7-10/h3-4,7H,1,5-6,8H2,2H3,(H,15,17).
What are the key properties of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide?
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 115700380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).