5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline

C9H8BrFN2O2 — CID 116737100

IUPAC5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFN2O2/c1-2-3-12-8-4-6(10)7(11)5-9(8)13(14)15/h2,4-5,12H,1,3H2
InChIKeyDTQRACLKXUBETQ-UHFFFAOYSA-N
MW275.08 g/mol
LogP3.09
Rot. Bonds4

About 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline

5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline (PubChem CID 116737100) has the molecular formula C9H8BrFN2O2 and a molecular weight of 275.08 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
PubChem CID116737100
Molecular FormulaC9H8BrFN2O2
Molecular Weight275.08 g/mol
Exact Mass273.98
IUPAC Name5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFN2O2/c1-2-3-12-8-4-6(10)7(11)5-9(8)13(14)15/h2,4-5,12H,1,3H2
InChIKeyDTQRACLKXUBETQ-UHFFFAOYSA-N
XLogP3.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.08
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-2-nitro-N-prop-2-enylaniline
CID 103591656
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-bromo-2,4-difluoro-N-prop-2-enylaniline
CID 102847120
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
N-(5-bromo-4-fluoro-2-nitrophenyl)formamide
CID 168651397
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-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline (CID 116737100) is 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline is C=CCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline?
The InChIKey is DTQRACLKXUBETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O2/c1-2-3-12-8-4-6(10)7(11)5-9(8)13(14)15/h2,4-5,12H,1,3H2.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline?
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline has a molecular weight of 275.08 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline is sourced from PubChem (CID 116737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).