1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine

C13H11BrFN3O2 — CID 106749067

IUPAC1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2cc(F)ccc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c14-11-3-1-9(15)5-8(11)7-17-10-2-4-13(18(19)20)12(16)6-10/h1-6,17H,7,16H2
InChIKeyBZMKSLDHIVARIN-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.69
Rot. Bonds4

About 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749067) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749067
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC Name1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2cc(F)ccc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c14-11-3-1-9(15)5-8(11)7-17-10-2-4-13(18(19)20)12(16)6-10/h1-6,17H,7,16H2
InChIKeyBZMKSLDHIVARIN-UHFFFAOYSA-N
XLogP3.69
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 61016314
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443621
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749067) is 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine is Nc1cc(NCc2cc(F)ccc2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is BZMKSLDHIVARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c14-11-3-1-9(15)5-8(11)7-17-10-2-4-13(18(19)20)12(16)6-10/h1-6,17H,7,16H2.
What are the key properties of 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 340.15 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).