N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline

C13H19FN2O2 — CID 80751734

IUPACN-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
SMILESCC(N(C)c1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H19FN2O2/c1-9(13(2,3)4)15(5)11-6-10(14)7-12(8-11)16(17)18/h6-9H,1-5H3
InChIKeyOSZMMRNGGXLDNE-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.60
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline

N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline (PubChem CID 80751734) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
PubChem CID80751734
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
SMILESCC(N(C)c1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H19FN2O2/c1-9(13(2,3)4)15(5)11-6-10(14)7-12(8-11)16(17)18/h6-9H,1-5H3
InChIKeyOSZMMRNGGXLDNE-UHFFFAOYSA-N
XLogP3.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
CID 62871392
N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
CID 80752839

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline (CID 80751734) is N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline is CC(N(C)c1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline?
The InChIKey is OSZMMRNGGXLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-9(13(2,3)4)15(5)11-6-10(14)7-12(8-11)16(17)18/h6-9H,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline?
N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline has a molecular weight of 254.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline is sourced from PubChem (CID 80751734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).