5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline

C10H8BrFN2O2 — CID 116737320

IUPAC5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
SMILESCC#CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrFN2O2/c1-2-3-4-13-9-5-7(11)8(12)6-10(9)14(15)16/h5-6,13H,4H2,1H3
InChIKeyNKJJXGYUUVVVOW-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.93
Rot. Bonds3

About 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline

5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline (PubChem CID 116737320) has the molecular formula C10H8BrFN2O2 and a molecular weight of 287.09 g/mol. Its IUPAC name is 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
PubChem CID116737320
Molecular FormulaC10H8BrFN2O2
Molecular Weight287.09 g/mol
Exact Mass285.98
IUPAC Name5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
SMILESCC#CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrFN2O2/c1-2-3-4-13-9-5-7(11)8(12)6-10(9)14(15)16/h5-6,13H,4H2,1H3
InChIKeyNKJJXGYUUVVVOW-UHFFFAOYSA-N
XLogP2.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
CID 106338797
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
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
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline (CID 116737320) is 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline is CC#CCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline?
The InChIKey is NKJJXGYUUVVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2/c1-2-3-4-13-9-5-7(11)8(12)6-10(9)14(15)16/h5-6,13H,4H2,1H3.
What are the key properties of 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline?
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline has a molecular weight of 287.09 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline is sourced from PubChem (CID 116737320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).