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

C11H12BrFN2O2 — CID 116737213

IUPAC5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCC1CC1
InChIInChI=1S/C11H12BrFN2O2/c12-8-5-10(14-4-3-7-1-2-7)11(15(16)17)6-9(8)13/h5-7,14H,1-4H2
InChIKeyZYGCTCBXQCZMQZ-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.71
Rot. Bonds5

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

5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline (PubChem CID 116737213) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
PubChem CID116737213
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Name5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCC1CC1
InChIInChI=1S/C11H12BrFN2O2/c12-8-5-10(14-4-3-7-1-2-7)11(15(16)17)6-9(8)13/h5-7,14H,1-4H2
InChIKeyZYGCTCBXQCZMQZ-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.71
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

5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220
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-cyclopropylethyl)-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline (CID 116737213) is 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCCC1CC1.
What is the InChIKey of 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline?
The InChIKey is ZYGCTCBXQCZMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c12-8-5-10(14-4-3-7-1-2-7)11(15(16)17)6-9(8)13/h5-7,14H,1-4H2.
What are the key properties of 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline?
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline has a molecular weight of 303.13 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 116737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).