5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline

C14H20BrFN2O2 — CID 107816498

IUPAC5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
SMILESCCCCC(CC)CNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrFN2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAXIZKPPGMOTFBE-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.12
Rot. Bonds8

About 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline

5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline (PubChem CID 107816498) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
PubChem CID107816498
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
SMILESCCCCC(CC)CNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrFN2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAXIZKPPGMOTFBE-UHFFFAOYSA-N
XLogP5.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.12
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

4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline
CID 107816572
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350836
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
4-chloro-N-(2-ethylhexyl)-2-fluoroaniline
CID 55197144
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline (CID 107816498) is 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline is CCCCC(CC)CNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline?
The InChIKey is AXIZKPPGMOTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-3-5-6-10(4-2)9-17-13-7-11(15)12(16)8-14(13)18(19)20/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline?
5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline has a molecular weight of 347.23 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 107816498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).