N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine

C13H13FN4O2 — CID 47121117

IUPACN-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(F)ccc1NCCNc1ccccn1
InChIInChI=1S/C13H13FN4O2/c14-10-4-5-11(12(9-10)18(19)20)15-7-8-17-13-3-1-2-6-16-13/h1-6,9,15H,7-8H2,(H,16,17)
InChIKeyVQJQRPRQVHUOMY-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.65
Rot. Bonds6

About N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine

N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 47121117) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID47121117
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(F)ccc1NCCNc1ccccn1
InChIInChI=1S/C13H13FN4O2/c14-10-4-5-11(12(9-10)18(19)20)15-7-8-17-13-3-1-2-6-16-13/h1-6,9,15H,7-8H2,(H,16,17)
InChIKeyVQJQRPRQVHUOMY-UHFFFAOYSA-N
XLogP2.65
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003448
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
(2R)-2-(4-fluoro-2-nitroanilino)-3-pyridin-2-ylpropan-1-ol
CID 99794888
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine (CID 47121117) is N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine is O=[N+]([O-])c1cc(F)ccc1NCCNc1ccccn1.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is VQJQRPRQVHUOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-4-5-11(12(9-10)18(19)20)15-7-8-17-13-3-1-2-6-16-13/h1-6,9,15H,7-8H2,(H,16,17).
What are the key properties of N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine?
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 276.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 47121117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).