5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline

C15H22BrFN2O2 — CID 107816195

IUPAC5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
SMILESCC(C)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrFN2O2/c1-11(2)7-5-3-4-6-8-18-14-9-12(16)13(17)10-15(14)19(20)21/h9-11,18H,3-8H2,1-2H3
InChIKeyUSGRAEANLMUNGG-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.51
Rot. Bonds9

About 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline

5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline (PubChem CID 107816195) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
PubChem CID107816195
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Name5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
SMILESCC(C)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrFN2O2/c1-11(2)7-5-3-4-6-8-18-14-9-12(16)13(17)10-15(14)19(20)21/h9-11,18H,3-8H2,1-2H3
InChIKeyUSGRAEANLMUNGG-UHFFFAOYSA-N
XLogP5.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline (CID 107816195) is 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline is CC(C)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline?
The InChIKey is USGRAEANLMUNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-11(2)7-5-3-4-6-8-18-14-9-12(16)13(17)10-15(14)19(20)21/h9-11,18H,3-8H2,1-2H3.
What are the key properties of 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline?
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline has a molecular weight of 361.26 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline is sourced from PubChem (CID 107816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).