4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline

C14H12BrFN2O2 — CID 63462693

IUPAC4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
SMILESCCN(c1ccc(F)cc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-2-17(12-6-4-11(16)5-7-12)13-8-3-10(15)9-14(13)18(19)20/h3-9H,2H2,1H3
InChIKeyFXWMYFKTZCRTQG-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.65
Rot. Bonds4

About 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline

4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline (PubChem CID 63462693) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
PubChem CID63462693
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
SMILESCCN(c1ccc(F)cc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-2-17(12-6-4-11(16)5-7-12)13-8-3-10(15)9-14(13)18(19)20/h3-9H,2H2,1H3
InChIKeyFXWMYFKTZCRTQG-UHFFFAOYSA-N
XLogP4.65
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.65
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

4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 63462845
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
4-bromo-N-(4-bromo-2-nitrophenyl)-N-ethenyl-2-nitroaniline
CID 175624339
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline (CID 63462693) is 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline is CCN(c1ccc(F)cc1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline?
The InChIKey is FXWMYFKTZCRTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-2-17(12-6-4-11(16)5-7-12)13-8-3-10(15)9-14(13)18(19)20/h3-9H,2H2,1H3.
What are the key properties of 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline?
4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline has a molecular weight of 339.16 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline is sourced from PubChem (CID 63462693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).