7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid

C13H16BrFN2O4 — CID 116736576

IUPAC7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrFN2O4/c14-9-7-11(12(17(20)21)8-10(9)15)16-6-4-2-1-3-5-13(18)19/h7-8,16H,1-6H2,(H,18,19)
InChIKeyXFGZEHATRAOAMF-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.94
Rot. Bonds9

About 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid

7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid (PubChem CID 116736576) has the molecular formula C13H16BrFN2O4 and a molecular weight of 363.18 g/mol. Its IUPAC name is 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid.

Molecular Properties

Compound Name7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
PubChem CID116736576
Molecular FormulaC13H16BrFN2O4
Molecular Weight363.18 g/mol
Exact Mass362.03
IUPAC Name7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrFN2O4/c14-9-7-11(12(17(20)21)8-10(9)15)16-6-4-2-1-3-5-13(18)19/h7-8,16H,1-6H2,(H,18,19)
InChIKeyXFGZEHATRAOAMF-UHFFFAOYSA-N
XLogP3.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid?
The IUPAC name of 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid (CID 116736576) is 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid.
What is the SMILES notation for 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid?
The canonical SMILES for 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid is O=C(O)CCCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid?
The InChIKey is XFGZEHATRAOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O4/c14-9-7-11(12(17(20)21)8-10(9)15)16-6-4-2-1-3-5-13(18)19/h7-8,16H,1-6H2,(H,18,19).
What are the key properties of 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid?
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid has a molecular weight of 363.18 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid is sourced from PubChem (CID 116736576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).