N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide

C14H19FN2O3 — CID 63836885

IUPACN-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O3/c1-4-10(5-2)9(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyDDIPOQSCFSOVFS-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.29
Rot. Bonds6

About N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide

N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide (PubChem CID 63836885) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
PubChem CID63836885
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC NameN-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O3/c1-4-10(5-2)9(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyDDIPOQSCFSOVFS-UHFFFAOYSA-N
XLogP3.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
4-fluoro-3-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217350
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
4-fluoro-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 43399300
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide (CID 63836885) is N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide is CCC(CC)C(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide?
The InChIKey is DDIPOQSCFSOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-10(5-2)9(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18).
What are the key properties of N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide?
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide has a molecular weight of 282.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 63836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).