4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide

C14H13FN2O4 — CID 61426456

IUPAC4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
SMILESCc1occc1CN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O4/c1-9-11(5-6-21-9)8-16(2)14(18)10-3-4-12(15)13(7-10)17(19)20/h3-7H,8H2,1-2H3
InChIKeyJSRUFMWJXNICIS-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.91
Rot. Bonds4

About 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide

4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide (PubChem CID 61426456) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
PubChem CID61426456
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
SMILESCc1occc1CN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O4/c1-9-11(5-6-21-9)8-16(2)14(18)10-3-4-12(15)13(7-10)17(19)20/h3-7H,8H2,1-2H3
InChIKeyJSRUFMWJXNICIS-UHFFFAOYSA-N
XLogP2.91
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 86787096
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 139212924
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-3-nitrobenzamide
CID 9482800
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
4-bromo-3-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 80976057
3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 61426906

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide (CID 61426456) is 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide is Cc1occc1CN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is JSRUFMWJXNICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-9-11(5-6-21-9)8-16(2)14(18)10-3-4-12(15)13(7-10)17(19)20/h3-7H,8H2,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide?
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 292.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 61426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).