4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide

C14H19FN2O3 — CID 60659842

IUPAC4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)4-5-10(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyCIMMEKYBCFAJAE-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.29
Rot. Bonds6

About 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide

4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide (PubChem CID 60659842) has the molecular formula C14H19FN2O3 and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
PubChem CID60659842
Molecular FormulaC14H19FN2O3
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)4-5-10(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyCIMMEKYBCFAJAE-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 ≤ 500282.32
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-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-fluoro-3-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217350
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
4-fluoro-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 43399300

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide (CID 60659842) is 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide is CC(C)CCC(C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The InChIKey is CIMMEKYBCFAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)4-5-10(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 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide has a molecular weight of 282.32 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 4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 60659842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).