1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine

C12H9ClFN3O2 — CID 107526907

IUPAC1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFN3O2/c13-9-3-1-7(14)5-12(9)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2
InChIKeyVSECMVOWTDGUSM-UHFFFAOYSA-N
MW281.67 g/mol
LogP3.71
Rot. Bonds3

About 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine

1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 107526907) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
PubChem CID107526907
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFN3O2/c13-9-3-1-7(14)5-12(9)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2
InChIKeyVSECMVOWTDGUSM-UHFFFAOYSA-N
XLogP3.71
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.71
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

1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
2-N-(2-chloro-5-fluorophenyl)-4-fluorobenzene-1,2-diamine
CID 107526804
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
1-N-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107526797
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
2-(2-amino-4-nitroanilino)-4-chlorophenol;hydrochloride
CID 19771126
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
2-hydrazinyl-5-nitroaniline
CID 130769325
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine (CID 107526907) is 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1Nc1cc(F)ccc1Cl.
What is the InChIKey of 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is VSECMVOWTDGUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c13-9-3-1-7(14)5-12(9)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2.
What are the key properties of 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine?
1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 281.67 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 107526907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).