2-(3,4-difluorophenoxy)-5-nitroaniline

C12H8F2N2O3 — CID 62506985

IUPAC2-(3,4-difluorophenoxy)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2N2O3/c13-9-3-2-8(6-10(9)14)19-12-4-1-7(16(17)18)5-11(12)15/h1-6H,15H2
InChIKeyCPQNAKNSZBYFJA-UHFFFAOYSA-N
MW266.20 g/mol
LogP3.25
Rot. Bonds3

About 2-(3,4-difluorophenoxy)-5-nitroaniline

2-(3,4-difluorophenoxy)-5-nitroaniline (PubChem CID 62506985) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-5-nitroaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-5-nitroaniline
PubChem CID62506985
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name2-(3,4-difluorophenoxy)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2N2O3/c13-9-3-2-8(6-10(9)14)19-12-4-1-7(16(17)18)5-11(12)15/h1-6H,15H2
InChIKeyCPQNAKNSZBYFJA-UHFFFAOYSA-N
XLogP3.25
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-5-nitroaniline?
The IUPAC name of 2-(3,4-difluorophenoxy)-5-nitroaniline (CID 62506985) is 2-(3,4-difluorophenoxy)-5-nitroaniline.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-5-nitroaniline?
The canonical SMILES for 2-(3,4-difluorophenoxy)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-5-nitroaniline?
The InChIKey is CPQNAKNSZBYFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-9-3-2-8(6-10(9)14)19-12-4-1-7(16(17)18)5-11(12)15/h1-6H,15H2.
What are the key properties of 2-(3,4-difluorophenoxy)-5-nitroaniline?
2-(3,4-difluorophenoxy)-5-nitroaniline has a molecular weight of 266.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-5-nitroaniline is sourced from PubChem (CID 62506985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).