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

C14H19FN2O3 — CID 65038833

IUPACN-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
SMILESCCC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-14(5-2,6-3)16-13(18)10-7-8-12(17(19)20)11(15)9-10/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyFXKXQANLSYCDPG-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.43
Rot. Bonds6

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

N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide (PubChem CID 65038833) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
PubChem CID65038833
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC NameN-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
SMILESCCC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-14(5-2,6-3)16-13(18)10-7-8-12(17(19)20)11(15)9-10/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyFXKXQANLSYCDPG-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

N-(3-ethylpentan-3-yl)-3-hydrazinyl-4-nitrobenzamide
CID 65042968
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
CID 82724797
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide (CID 65038833) is N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide is CCC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide?
The InChIKey is FXKXQANLSYCDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-14(5-2,6-3)16-13(18)10-7-8-12(17(19)20)11(15)9-10/h7-9H,4-6H2,1-3H3,(H,16,18).
What are the key properties of N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide?
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide has a molecular weight of 282.31 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 65038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).