N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline

C15H15FN2O2 — CID 80752839

IUPACN-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
SMILESCCN(c1ccc(C)cc1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O2/c1-3-17(13-6-4-11(2)5-7-13)14-8-12(16)9-15(10-14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyLEUJDFKQCKRHQL-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.20
Rot. Bonds4

About N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline

N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline (PubChem CID 80752839) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
PubChem CID80752839
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
SMILESCCN(c1ccc(C)cc1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O2/c1-3-17(13-6-4-11(2)5-7-13)14-8-12(16)9-15(10-14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyLEUJDFKQCKRHQL-UHFFFAOYSA-N
XLogP4.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.20
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

N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737
3,5-difluoro-N,N-bis(4-nitrophenyl)aniline
CID 177256048
3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
CID 80752009
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
N-ethyl-3-hydrazinyl-5-nitro-N-phenylaniline
CID 80917523
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
N-ethyl-4,6-dimethyl-N-(4-nitrophenyl)pyrimidin-2-amine
CID 3536579
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
CID 80751849

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline?
The IUPAC name of N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline (CID 80752839) is N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline.
What is the SMILES notation for N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline?
The canonical SMILES for N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline is CCN(c1ccc(C)cc1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline?
The InChIKey is LEUJDFKQCKRHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-3-17(13-6-4-11(2)5-7-13)14-8-12(16)9-15(10-14)18(19)20/h4-10H,3H2,1-2H3.
What are the key properties of N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline?
N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline has a molecular weight of 274.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline is sourced from PubChem (CID 80752839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).