4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline

C14H13BrF2N4O4 — CID 155047884

IUPAC4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
SMILESCNc1ccc(Br)c(F)c1[N+](=O)[O-].CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O2.C7H7FN2O2/c1-10-5-3-2-4(8)6(9)7(5)11(12)13;1-9-6-4-2-3-5(8)7(6)10(11)12/h2-3,10H,1H3;2-4,9H,1H3
InChIKeyFGQPELOVRUQLCA-UHFFFAOYSA-N
MW419.18 g/mol
LogP4.31
Rot. Bonds4

About 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline

4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline (PubChem CID 155047884) has the molecular formula C14H13BrF2N4O4 and a molecular weight of 419.18 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
PubChem CID155047884
Molecular FormulaC14H13BrF2N4O4
Molecular Weight419.18 g/mol
Exact Mass418.01
IUPAC Name4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
SMILESCNc1ccc(Br)c(F)c1[N+](=O)[O-].CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O2.C7H7FN2O2/c1-10-5-3-2-4(8)6(9)7(5)11(12)13;1-9-6-4-2-3-5(8)7(6)10(11)12/h2-3,10H,1H3;2-4,9H,1H3
InChIKeyFGQPELOVRUQLCA-UHFFFAOYSA-N
XLogP4.31
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
N,3-difluoro-2-nitroaniline
CID 87619715
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
6-bromo-3-fluoro-N-methyl-2-nitroaniline
CID 164567208
N-methyl-2,3-dinitroaniline
CID 12620251
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
4-fluoro-N,2-dimethyl-3-nitroaniline
CID 131053180
3-(fluoromethyl)-N-methyl-2-nitroaniline
CID 122662489
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline?
The IUPAC name of 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline (CID 155047884) is 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline?
The canonical SMILES for 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline is CNc1ccc(Br)c(F)c1[N+](=O)[O-].CNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline?
The InChIKey is FGQPELOVRUQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFN2O2.C7H7FN2O2/c1-10-5-3-2-4(8)6(9)7(5)11(12)13;1-9-6-4-2-3-5(8)7(6)10(11)12/h2-3,10H,1H3;2-4,9H,1H3.
What are the key properties of 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline?
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline has a molecular weight of 419.18 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline is sourced from PubChem (CID 155047884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).