4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline

C13H19FN2O2 — CID 43685298

IUPAC4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
SMILESCC(C)CCC(C)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O2/c1-9(2)4-5-10(3)15-12-7-6-11(14)8-13(12)16(17)18/h6-10,15H,4-5H2,1-3H3
InChIKeyNHCQFZDPEBOAGA-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.97
Rot. Bonds6

About 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline

4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline (PubChem CID 43685298) has the molecular formula C13H19FN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
PubChem CID43685298
Molecular FormulaC13H19FN2O2
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
SMILESCC(C)CCC(C)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O2/c1-9(2)4-5-10(3)15-12-7-6-11(14)8-13(12)16(17)18/h6-10,15H,4-5H2,1-3H3
InChIKeyNHCQFZDPEBOAGA-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.97
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

2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline?
The IUPAC name of 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline (CID 43685298) is 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline is CC(C)CCC(C)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline?
The InChIKey is NHCQFZDPEBOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-9(2)4-5-10(3)15-12-7-6-11(14)8-13(12)16(17)18/h6-10,15H,4-5H2,1-3H3.
What are the key properties of 4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline?
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline has a molecular weight of 254.31 g/mol, XLogP of 3.97, 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)-2-nitroaniline is sourced from PubChem (CID 43685298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).