4-(5-bromo-2,3-difluorophenoxy)aniline

C12H8BrF2NO — CID 107097389

IUPAC4-(5-bromo-2,3-difluorophenoxy)aniline
SMILESNc1ccc(Oc2cc(Br)cc(F)c2F)cc1
InChIInChI=1S/C12H8BrF2NO/c13-7-5-10(14)12(15)11(6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2
InChIKeyBNFRGBRVQVPZIO-UHFFFAOYSA-N
MW300.10 g/mol
LogP4.10
Rot. Bonds2

About 4-(5-bromo-2,3-difluorophenoxy)aniline

4-(5-bromo-2,3-difluorophenoxy)aniline (PubChem CID 107097389) has the molecular formula C12H8BrF2NO and a molecular weight of 300.10 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)aniline.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)aniline
PubChem CID107097389
Molecular FormulaC12H8BrF2NO
Molecular Weight300.10 g/mol
Exact Mass298.98
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)aniline
SMILESNc1ccc(Oc2cc(Br)cc(F)c2F)cc1
InChIInChI=1S/C12H8BrF2NO/c13-7-5-10(14)12(15)11(6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2
InChIKeyBNFRGBRVQVPZIO-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100098
4-(2-bromo-4,5-difluorophenoxy)aniline
CID 86811267
3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
CID 107102649
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
4-(2,3,5,6-tetrafluorophenoxy)aniline
CID 102133014
5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
CID 107098345
5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
CID 107100289
2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
CID 107102021
4-(5-bromo-2,3-difluorophenoxy)-2-methylpyridine
CID 107099516
4-(5-bromo-2,3-difluorophenoxy)-2-chloropyridine
CID 107098123
4-(4-aminophenoxy)aniline
CID 161415647
(1S)-1-[5-(5-bromo-2,3-difluorophenoxy)-2-pyridinyl]ethanol
CID 107100177

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)aniline?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)aniline (CID 107097389) is 4-(5-bromo-2,3-difluorophenoxy)aniline.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)aniline?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)aniline is Nc1ccc(Oc2cc(Br)cc(F)c2F)cc1.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)aniline?
The InChIKey is BNFRGBRVQVPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO/c13-7-5-10(14)12(15)11(6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2.
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)aniline?
4-(5-bromo-2,3-difluorophenoxy)aniline has a molecular weight of 300.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)aniline is sourced from PubChem (CID 107097389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).