4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline

C12H8BrFN2O3 — CID 66110501

IUPAC4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
SMILESNc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8BrFN2O3/c13-9-5-11(16(17)18)12(6-10(9)14)19-8-3-1-7(15)2-4-8/h1-6H,15H2
InChIKeyFTRBOLAXCBEPNI-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.87
Rot. Bonds3

About 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline

4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline (PubChem CID 66110501) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
PubChem CID66110501
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
SMILESNc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8BrFN2O3/c13-9-5-11(16(17)18)12(6-10(9)14)19-8-3-1-7(15)2-4-8/h1-6H,15H2
InChIKeyFTRBOLAXCBEPNI-UHFFFAOYSA-N
XLogP3.87
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246
2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
CID 116739616
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
4-(2-bromo-4,5-difluorophenoxy)aniline
CID 86811267
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline?
The IUPAC name of 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline (CID 66110501) is 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline.
What is the SMILES notation for 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline?
The canonical SMILES for 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline is Nc1ccc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline?
The InChIKey is FTRBOLAXCBEPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-9-5-11(16(17)18)12(6-10(9)14)19-8-3-1-7(15)2-4-8/h1-6H,15H2.
What are the key properties of 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline?
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline has a molecular weight of 327.11 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline is sourced from PubChem (CID 66110501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).