3-(3,5-difluoro-2-nitrophenoxy)aniline

C12H8F2N2O3 — CID 115509825

IUPAC3-(3,5-difluoro-2-nitrophenoxy)aniline
SMILESNc1cccc(Oc2cc(F)cc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H8F2N2O3/c13-7-4-10(14)12(16(17)18)11(5-7)19-9-3-1-2-8(15)6-9/h1-6H,15H2
InChIKeyKWDCFENANMPCCR-UHFFFAOYSA-N
MW266.20 g/mol
LogP3.25
Rot. Bonds3

About 3-(3,5-difluoro-2-nitrophenoxy)aniline

3-(3,5-difluoro-2-nitrophenoxy)aniline (PubChem CID 115509825) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name3-(3,5-difluoro-2-nitrophenoxy)aniline
PubChem CID115509825
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-(3,5-difluoro-2-nitrophenoxy)aniline
SMILESNc1cccc(Oc2cc(F)cc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H8F2N2O3/c13-7-4-10(14)12(16(17)18)11(5-7)19-9-3-1-2-8(15)6-9/h1-6H,15H2
InChIKeyKWDCFENANMPCCR-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

[4-(3,5-difluoro-2-nitrophenoxy)phenyl]methanamine
CID 106485742
1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene
CID 113325465
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291
3-(2,4-difluorophenoxy)aniline
CID 71424948
3-(2-nitrophenoxy)aniline
CID 12638058
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
CID 160758760
1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
CID 118470642

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-nitrophenoxy)aniline?
The IUPAC name of 3-(3,5-difluoro-2-nitrophenoxy)aniline (CID 115509825) is 3-(3,5-difluoro-2-nitrophenoxy)aniline.
What is the SMILES notation for 3-(3,5-difluoro-2-nitrophenoxy)aniline?
The canonical SMILES for 3-(3,5-difluoro-2-nitrophenoxy)aniline is Nc1cccc(Oc2cc(F)cc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3,5-difluoro-2-nitrophenoxy)aniline?
The InChIKey is KWDCFENANMPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-7-4-10(14)12(16(17)18)11(5-7)19-9-3-1-2-8(15)6-9/h1-6H,15H2.
What are the key properties of 3-(3,5-difluoro-2-nitrophenoxy)aniline?
3-(3,5-difluoro-2-nitrophenoxy)aniline 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 3-(3,5-difluoro-2-nitrophenoxy)aniline is sourced from PubChem (CID 115509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).